TL;DR: (Z)-4-((3-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-4-oxobutanoic acid (CAS 1164502-66-2) is a chemical compound with molecular formula C23H21N3O5S3 and molecular weight 515.06433 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-[[3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
Also Known As: (Z)-4-((3-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-4-oxobutanoic acid, 4-[[3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid, 4-{[(2Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]amino}-4-oxobutanoic acid, N-[3-[4-(6-Methyl-benzothiazol-2-yl)-phenyl]-5,5-dioxo-hexahydro-5lambda*6*-thieno[3,4-d]thiazol-(2Z)-ylidene]-succinamic acid
| Molecular Formula | C23H21N3O5S3 |
| Molecular Weight | 515.06433 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 179.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 515.06433 Da |
| Heavy Atoms | 34 |
| Complexity | 944.0 |
| SMILES | CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4C5CS(=O)(=O)CC5SC4=NC(=O)CCC(=O)O |
| InChIKey | VJSXQLSQRFNGLH-UHFFFAOYSA-N |
The XLogP value of 3.3 indicates that (Z)-4-((3-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-4-oxobutanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 179.0 Ų indicates high polarity, suggesting (Z)-4-((3-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-4-oxobutanoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (Z)-4-((3-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-4-oxobutanoic acid has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of (Z)-4-((3-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-4-oxobutanoic acid is 1164502-66-2.
The molecular formula of (Z)-4-((3-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-4-oxobutanoic acid is C23H21N3O5S3.
The molecular weight of (Z)-4-((3-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-4-oxobutanoic acid is 515.06433 g/mol.
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