2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid

C34H37ClN3O9S4+ — CID 91121512

About 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid

2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid (PubChem CID 91121512) has the molecular formula C34H37ClN3O9S4+ and a molecular weight of 795.40 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid.

Molecular Properties

• Compound Name: 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid
• PubChem CID: 91121512
• Molecular Formula: C34H37ClN3O9S4+
• Molecular Weight: 795.40 g/mol
• Exact Mass: 794.11
• IUPAC Name: 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid
• SMILES: CC(C(=O)O)N(CC(=O)O)c1ccc(S(=O)(=O)NCCCC[n+]2c(C=C3Sc4ccccc4C3CCCS(=O)(=O)O)sc3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C34H36ClN3O9S4/c1-22(34(41)42)38(21-33(39)40)24-11-13-25(14-12-24)51(46,47)36-16-4-5-17-37-28-19-23(35)10-15-30(28)49-32(37)20-31-27(8-6-18-50(43,44)45)26-7-2-3-9-29(26)48-31/h2-3,7,9-15,19-20,22,27,36H,4-6,8,16-18,21H2,1H3,(H2-,39,40,41,42,43,44,45)/p+1
• InChIKey: QYFPCONGVWSMTR-UHFFFAOYSA-O
• XLogP: 5.86
• TPSA: 182.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.40
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid?

The IUPAC name of 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid (CID 91121512) is 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid.

What is the SMILES notation for 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid?

The canonical SMILES for 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid is CC(C(=O)O)N(CC(=O)O)c1ccc(S(=O)(=O)NCCCC[n+]2c(C=C3Sc4ccccc4C3CCCS(=O)(=O)O)sc3ccc(Cl)cc32)cc1.

What is the InChIKey of 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid?

The InChIKey is QYFPCONGVWSMTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36ClN3O9S4/c1-22(34(41)42)38(21-33(39)40)24-11-13-25(14-12-24)51(46,47)36-16-4-5-17-37-28-19-23(35)10-15-30(28)49-32(37)20-31-27(8-6-18-50(43,44)45)26-7-2-3-9-29(26)48-31/h2-3,7,9-15,19-20,22,27,36H,4-6,8,16-18,21H2,1H3,(H2-,39,40,41,42,43,44,45)/p+1.

What are the key properties of 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid?

2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid has a molecular weight of 795.40 g/mol, XLogP of 5.86, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid is sourced from PubChem (CID 91121512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).