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

C25H27Cl2N2O6S4- — CID 18721305

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

3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 18721305) has the molecular formula C25H27Cl2N2O6S4- and a molecular weight of 650.67 g/mol. Its IUPAC name is 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 18721305
• Molecular Formula: C25H27Cl2N2O6S4-
• Molecular Weight: 650.67 g/mol
• Exact Mass: 649.01
• IUPAC Name: 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C25H28Cl2N2O6S4/c1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25/h5-8,13-16,24H,2-4,9-12H2,1H3,(H,30,31,32)(H,33,34,35)/p-1/b17-13+,25-14-
• InChIKey: XLTIACHXNIKIBZ-JVKHGIRSSA-M
• XLogP: 6.23
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 18721305) is 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].

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

The InChIKey is XLTIACHXNIKIBZ-JVKHGIRSSA-M. The full InChI is InChI=1S/C25H28Cl2N2O6S4/c1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25/h5-8,13-16,24H,2-4,9-12H2,1H3,(H,30,31,32)(H,33,34,35)/p-1/b17-13+,25-14-.

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

3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 650.67 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 18721305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).