AC1M0DFA
5-(azepan-1-yl)-2-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile
Also Known As: (E)-5-(azepan-1-yl)-2-((3-(benzo[d][1,3]dioxol-5-ylmethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile|5-(azepan-1-yl)-2-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile|5-(azepan-1-yl)-2-{(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,3-oxazole-4-carbonitrile|5-(AZEPAN-1-YL)-2-{[(5E)-3-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]-4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-1,3-OXAZOLE-4-CARBONITRILE
| Molecular Formula | C22H20N4O4S2 |
|---|---|
| Molecular Weight | 468.0926 g/mol |
| LogP | 4.05678 |
| Topological Polar Surface Area | 91.83 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 468.0926 |
| Monoisotopic Mass | 468.0926 |
| Heavy Atoms | 32 |
| Complexity | 1145.2849 |
Chemical Identifiers
| CAS Number | 848670-72-4 |
|---|---|
| SMILES | C1CCCN(CC1)C2=C(N=C(O2)/C=C/3\C(=O)N(C(=S)S3)CC4=CC5=C(C=C4)OCO5)C#N |
Product Overview
AC1M0DFA (CAS 848670-72-4), with molecular formula C22H20N4O4S2 and molecular weight 468.0926 g/mol. IUPAC: 5-(azepan-1-yl)-2-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile.
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