2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid

C25H24ClN2O6S4+ — CID 139729405

About 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid

2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid (PubChem CID 139729405) has the molecular formula C25H24ClN2O6S4+ and a molecular weight of 612.20 g/mol. Its IUPAC name is 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid
• PubChem CID: 139729405
• Molecular Formula: C25H24ClN2O6S4+
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.02
• IUPAC Name: 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1C(=CC(C[n+]2csc3ccc4ccccc4c32)CS(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H23ClN2O6S4/c26-19-7-9-22-21(13-19)28(10-3-11-37(29,30)31)24(36-22)12-17(15-38(32,33)34)14-27-16-35-23-8-6-18-4-1-2-5-20(18)25(23)27/h1-2,4-9,12-13,16-17H,3,10-11,14-15H2,(H-,29,30,31,32,33,34)/p+1
• InChIKey: TZRPAJQNTLGPTJ-UHFFFAOYSA-O
• XLogP: 5.23
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid?

The IUPAC name of 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid (CID 139729405) is 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid.

What is the SMILES notation for 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid?

The canonical SMILES for 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid is O=S(=O)(O)CCCN1C(=CC(C[n+]2csc3ccc4ccccc4c32)CS(=O)(=O)O)Sc2ccc(Cl)cc21.

What is the InChIKey of 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid?

The InChIKey is TZRPAJQNTLGPTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN2O6S4/c26-19-7-9-22-21(13-19)28(10-3-11-37(29,30)31)24(36-22)12-17(15-38(32,33)34)14-27-16-35-23-8-6-18-4-1-2-5-20(18)25(23)27/h1-2,4-9,12-13,16-17H,3,10-11,14-15H2,(H-,29,30,31,32,33,34)/p+1.

What are the key properties of 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid?

2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid has a molecular weight of 612.20 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzo[e][1,3]benzothiazol-1-ium-1-ylmethyl)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]propane-1-sulfonic acid is sourced from PubChem (CID 139729405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).