4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide

C28H22N2O3S3 — CID 124530269

About 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide

4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide (PubChem CID 124530269) has the molecular formula C28H22N2O3S3 and a molecular weight of 530.70 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
• PubChem CID: 124530269
• Molecular Formula: C28H22N2O3S3
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.08
• IUPAC Name: 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)c4ccc(-c5ccccc5)cc4)sc3c2)cc1
• InChI: InChI=1S/C28H22N2O3S3/c1-19-7-14-24(15-8-19)36(32,33)30-23-13-16-25-27(17-23)35-28(29-25)34-18-26(31)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-17,30H,18H2,1H3
• InChIKey: UZEQYCBZGITFCP-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide (CID 124530269) is 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)c4ccc(-c5ccccc5)cc4)sc3c2)cc1.

What is the InChIKey of 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide?

The InChIKey is UZEQYCBZGITFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S3/c1-19-7-14-24(15-8-19)36(32,33)30-23-13-16-25-27(17-23)35-28(29-25)34-18-26(31)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-17,30H,18H2,1H3.

What are the key properties of 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide?

4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide has a molecular weight of 530.70 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 124530269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).