1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate

C31H32N2O7S4 — CID 59937632

About 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate

1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate (PubChem CID 59937632) has the molecular formula C31H32N2O7S4 and a molecular weight of 672.87 g/mol. Its IUPAC name is 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate.

Molecular Properties

• Compound Name: 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate
• PubChem CID: 59937632
• Molecular Formula: C31H32N2O7S4
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.11
• IUPAC Name: 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate
• SMILES: COc1ccc2sc(/C=C(C)/C=C3\Sc4ccc(-c5ccccc5)cc4N3CC(C)S(=O)(=O)O)[n+](CC(C)S(=O)(=O)[O-])c2c1
• InChI: InChI=1S/C31H32N2O7S4/c1-20(15-31-33(19-22(3)44(37,38)39)27-17-25(40-4)11-13-29(27)42-31)14-30-32(18-21(2)43(34,35)36)26-16-24(10-12-28(26)41-30)23-8-6-5-7-9-23/h5-17,21-22H,18-19H2,1-4H3,(H-,34,35,36,37,38,39)
• InChIKey: WUDDHNGPXXWXIF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate?

The IUPAC name of 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate (CID 59937632) is 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate.

What is the SMILES notation for 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate?

The canonical SMILES for 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate is COc1ccc2sc(/C=C(C)/C=C3\Sc4ccc(-c5ccccc5)cc4N3CC(C)S(=O)(=O)O)[n+](CC(C)S(=O)(=O)[O-])c2c1.

What is the InChIKey of 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate?

The InChIKey is WUDDHNGPXXWXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7S4/c1-20(15-31-33(19-22(3)44(37,38)39)27-17-25(40-4)11-13-29(27)42-31)14-30-32(18-21(2)43(34,35)36)26-16-24(10-12-28(26)41-30)23-8-6-5-7-9-23/h5-17,21-22H,18-19H2,1-4H3,(H-,34,35,36,37,38,39).

What are the key properties of 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate?

1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate has a molecular weight of 672.87 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate is sourced from PubChem (CID 59937632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).