2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

C29H19ClN2O4S3 — CID 161285985

About 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 161285985) has the molecular formula C29H19ClN2O4S3 and a molecular weight of 591.14 g/mol. Its IUPAC name is 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 161285985
• Molecular Formula: C29H19ClN2O4S3
• Molecular Weight: 591.14 g/mol
• Exact Mass: 590.02
• IUPAC Name: 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(CC(=O)c6cccc(Cl)c6)cc5)sc4c3)sc2c1S(=O)(=O)O
• InChI: InChI=1S/C29H19ClN2O4S3/c1-16-5-11-23-26(27(16)39(34,35)36)38-29(32-23)20-10-12-22-25(15-20)37-28(31-22)18-8-6-17(7-9-18)13-24(33)19-3-2-4-21(30)14-19/h2-12,14-15H,13H2,1H3,(H,34,35,36)
• InChIKey: VFSLAPJKRDHNIT-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 97.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.14
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 161285985) is 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is Cc1ccc2nc(-c3ccc4nc(-c5ccc(CC(=O)c6cccc(Cl)c6)cc5)sc4c3)sc2c1S(=O)(=O)O.

What is the InChIKey of 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is VFSLAPJKRDHNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN2O4S3/c1-16-5-11-23-26(27(16)39(34,35)36)38-29(32-23)20-10-12-22-25(15-20)37-28(31-22)18-8-6-17(7-9-18)13-24(33)19-3-2-4-21(30)14-19/h2-12,14-15H,13H2,1H3,(H,34,35,36).

What are the key properties of 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 591.14 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 161285985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).