4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C32H35N2O7S3+ — CID 72602094

About 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 72602094) has the molecular formula C32H35N2O7S3+ and a molecular weight of 655.84 g/mol. Its IUPAC name is 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 72602094
• Molecular Formula: C32H35N2O7S3+
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.16
• IUPAC Name: 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O
• InChI: InChI=1S/C32H34N2O7S3/c1-22(18-32-34(13-7-8-15-43(35,36)37)28-19-23(2)24(3)20-30(28)42-32)17-31-33(14-16-44(38,39)40)27-21-26(11-12-29(27)41-31)25-9-5-4-6-10-25/h4-6,9-12,17-21H,7-8,13-16H2,1-3H3,(H-,35,36,37,38,39,40)/p+1
• InChIKey: IFDXLOOAHSSVML-UHFFFAOYSA-O
• XLogP: 6.17
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 72602094) is 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.

What is the InChIKey of 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is IFDXLOOAHSSVML-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34N2O7S3/c1-22(18-32-34(13-7-8-15-43(35,36)37)28-19-23(2)24(3)20-30(28)42-32)17-31-33(14-16-44(38,39)40)27-21-26(11-12-29(27)41-31)25-9-5-4-6-10-25/h4-6,9-12,17-21H,7-8,13-16H2,1-3H3,(H-,35,36,37,38,39,40)/p+1.

What are the key properties of 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 655.84 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 72602094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).