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

C33H37N2O7S3+ — CID 14297791

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

4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 14297791) has the molecular formula C33H37N2O7S3+ and a molecular weight of 669.87 g/mol. Its IUPAC name is 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 14297791
• Molecular Formula: C33H37N2O7S3+
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.18
• IUPAC Name: 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O)=C\c1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O
• InChI: InChI=1S/C33H36N2O7S3/c1-4-25(21-33-35(14-8-9-16-44(36,37)38)29-18-23(2)24(3)19-31(29)43-33)20-32-34(15-17-45(39,40)41)28-22-27(12-13-30(28)42-32)26-10-6-5-7-11-26/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41)/p+1
• InChIKey: KJYJUERSVXNBHN-UHFFFAOYSA-O
• XLogP: 6.56
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	6.56
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-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 14297791) is 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

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

The canonical SMILES for 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O)=C\c1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O.

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

The InChIKey is KJYJUERSVXNBHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36N2O7S3/c1-4-25(21-33-35(14-8-9-16-44(36,37)38)29-18-23(2)24(3)19-31(29)43-33)20-32-34(15-17-45(39,40)41)28-22-27(12-13-30(28)42-32)26-10-6-5-7-11-26/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41)/p+1.

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

4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 669.87 g/mol, XLogP of 6.56, 12 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-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 14297791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).