4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C29H35N2O3S7+ — CID 59958456

About 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 59958456) has the molecular formula C29H35N2O3S7+ and a molecular weight of 684.08 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 59958456
• Molecular Formula: C29H35N2O3S7+
• Molecular Weight: 684.08 g/mol
• Exact Mass: 683.07
• IUPAC Name: 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/c2sc3cc(SC)c(SC)cc3[n+]2CCCCS(=O)(=O)O)Sc2cc(SC)c(SC)cc21
• InChI: InChI=1S/C29H34N2O3S7/c1-6-30-20-16-24(35-2)26(37-4)18-22(20)39-28(30)12-8-7-9-13-29-31(14-10-11-15-41(32,33)34)21-17-25(36-3)27(38-5)19-23(21)40-29/h7-9,12-13,16-19H,6,10-11,14-15H2,1-5H3/p+1
• InChIKey: WOGFYNUWLPOPSB-UHFFFAOYSA-O
• XLogP: 8.79
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.08
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 59958456) is 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CCN1/C(=C/C=C/C=C/c2sc3cc(SC)c(SC)cc3[n+]2CCCCS(=O)(=O)O)Sc2cc(SC)c(SC)cc21.

What is the InChIKey of 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is WOGFYNUWLPOPSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N2O3S7/c1-6-30-20-16-24(35-2)26(37-4)18-22(20)39-28(30)12-8-7-9-13-29-31(14-10-11-15-41(32,33)34)21-17-25(36-3)27(38-5)19-23(21)40-29/h7-9,12-13,16-19H,6,10-11,14-15H2,1-5H3/p+1.

What are the key properties of 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 684.08 g/mol, XLogP of 8.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59958456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).