3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid

C31H31N2O4S3+ — CID 135487830

About 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 135487830) has the molecular formula C31H31N2O4S3+ and a molecular weight of 591.80 g/mol. Its IUPAC name is 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 135487830
• Molecular Formula: C31H31N2O4S3+
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.14
• IUPAC Name: 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C\c2scc(-c3ccccc3)[n+]2CCCS(=O)(=O)O)Sc2cc(/C=C/c3ccc(OC)cc3)ccc21
• InChI: InChI=1S/C31H30N2O4S3/c1-3-32-27-17-14-24(11-10-23-12-15-26(37-2)16-13-23)20-29(27)39-31(32)21-30-33(18-7-19-40(34,35)36)28(22-38-30)25-8-5-4-6-9-25/h4-6,8-17,20-22H,3,7,18-19H2,1-2H3/p+1/b11-10+
• InChIKey: QQWKDCAOZJBNBC-ZHACJKMWSA-O
• XLogP: 7.09
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 135487830) is 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid is CCN1/C(=C\c2scc(-c3ccccc3)[n+]2CCCS(=O)(=O)O)Sc2cc(/C=C/c3ccc(OC)cc3)ccc21.

What is the InChIKey of 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is QQWKDCAOZJBNBC-ZHACJKMWSA-O. The full InChI is InChI=1S/C31H30N2O4S3/c1-3-32-27-17-14-24(11-10-23-12-15-26(37-2)16-13-23)20-29(27)39-31(32)21-30-33(18-7-19-40(34,35)36)28(22-38-30)25-8-5-4-6-9-25/h4-6,8-17,20-22H,3,7,18-19H2,1-2H3/p+1/b11-10+.

What are the key properties of 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 591.80 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 135487830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).