3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate

C28H32NO6S4- — CID 59943211

About 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate

3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate (PubChem CID 59943211) has the molecular formula C28H32NO6S4- and a molecular weight of 606.83 g/mol. Its IUPAC name is 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate
• PubChem CID: 59943211
• Molecular Formula: C28H32NO6S4-
• Molecular Weight: 606.83 g/mol
• Exact Mass: 606.11
• IUPAC Name: 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2ccc(C)cc2c1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(C)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C28H33NO6S4/c1-4-21(17-27-22(7-5-13-38(30,31)32)23-15-19(2)8-10-25(23)36-27)18-28-29(12-6-14-39(33,34)35)24-16-20(3)9-11-26(24)37-28/h8-11,15-18H,4-7,12-14H2,1-3H3,(H,30,31,32)(H,33,34,35)/p-1/b21-17?,28-18-
• InChIKey: NXXLENSMDBKNJG-KPQQFEIOSA-M
• XLogP: 6.52
• TPSA: 114.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.83
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate (CID 59943211) is 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate is CCC(=Cc1sc2ccc(C)cc2c1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(C)cc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate?

The InChIKey is NXXLENSMDBKNJG-KPQQFEIOSA-M. The full InChI is InChI=1S/C28H33NO6S4/c1-4-21(17-27-22(7-5-13-38(30,31)32)23-15-19(2)8-10-25(23)36-27)18-28-29(12-6-14-39(33,34)35)24-16-20(3)9-11-26(24)37-28/h8-11,15-18H,4-7,12-14H2,1-3H3,(H,30,31,32)(H,33,34,35)/p-1/b21-17?,28-18-.

What are the key properties of 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate?

3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate has a molecular weight of 606.83 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-2-[2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1-benzothiophen-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59943211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).