3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate

C21H21Cl2N2O6S4- — CID 23553975

About 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 23553975) has the molecular formula C21H21Cl2N2O6S4- and a molecular weight of 596.58 g/mol. Its IUPAC name is 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 23553975
• Molecular Formula: C21H21Cl2N2O6S4-
• Molecular Weight: 596.58 g/mol
• Exact Mass: 594.97
• IUPAC Name: 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1c2cc(Cl)ccc2SC1/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C21H22Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h3-6,11-13,20H,1-2,7-10H2,(H,26,27,28)(H,29,30,31)/p-1/b21-13-
• InChIKey: IJZFSQZTQUPNJQ-BKUYFWCQSA-M
• XLogP: 4.90
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 23553975) is 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1c2cc(Cl)ccc2SC1/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O.

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

The InChIKey is IJZFSQZTQUPNJQ-BKUYFWCQSA-M. The full InChI is InChI=1S/C21H22Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h3-6,11-13,20H,1-2,7-10H2,(H,26,27,28)(H,29,30,31)/p-1/b21-13-.

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

3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 596.58 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 23553975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).