AC1LURCO
3-[2-[(E)-2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
Also Known As: BAS 00482396|2-[(1E)-2-{[(2Z)-3-ETHYL-5-METHOXY-2,3-DIHYDRO-1,3-BENZOTHIAZOL-2-YLIDENE]METHYL}BUT-1-EN-1-YL]-1-(3-SULFONATOPROPYL)NAPHTHO[1,2-D][1,3]THIAZOL-1-IUM|3-(2-((E)-2-((Z)-(3-ethyl-5-methoxybenzo[d]thiazol-2(3H)-ylidene)methyl)but-1-en-1-yl)naphtho[1,2-d]thiazol-1-ium-1-yl)propane-1-sulfonate|3-(2-{(1E)-2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}naphtho[1,2-d][1,3]thiazol-1-ium-1-yl)propane-1-sulfonate|3-(2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-buten-1-yl}naphtho[1,2-d][1,3]thiazol-1-ium-1-yl)-1-propanesulfonate|3-[2-[(E)-2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate|3-{2-[(1E)-2-ethyl-3-(3-ethyl-5-methoxy(3-hydrobenzothiazol-2-ylidene))prop-1- enyl]benzo[e]benzothiazolyl}propanesulfonic acid
| Molecular Formula | C29H30N2O4S3 |
|---|---|
| Molecular Weight | 566.1368 g/mol |
| LogP | 6.5529 |
| Topological Polar Surface Area | 73.55 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 566.1368 |
| Monoisotopic Mass | 566.1368 |
| Heavy Atoms | 38 |
| Complexity | 1672.2223 |
Chemical Identifiers
| CAS Number | 5153-82-2 |
|---|---|
| SMILES | CC/C(=C\C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])/C=C\4/N(C5=C(S4)C=CC(=C5)OC)CC |
Product Overview
AC1LURCO (CAS 5153-82-2), with molecular formula C29H30N2O4S3 and molecular weight 566.1368 g/mol. IUPAC: 3-[2-[(E)-2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.