2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

C28H25ClN4O2S2 — CID 17204301

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17204301) has the molecular formula C28H25ClN4O2S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 17204301
• Molecular Formula: C28H25ClN4O2S2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.11
• IUPAC Name: 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccc(N2CC(c3nnc(NC(=O)c4ccccc4SCc4ccc(Cl)cc4)s3)CC2=O)cc1C
• InChI: InChI=1S/C28H25ClN4O2S2/c1-17-7-12-22(13-18(17)2)33-15-20(14-25(33)34)27-31-32-28(37-27)30-26(35)23-5-3-4-6-24(23)36-16-19-8-10-21(29)11-9-19/h3-13,20H,14-16H2,1-2H3,(H,30,32,35)
• InChIKey: KGFWLTCBMHIAFV-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17204301) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(N2CC(c3nnc(NC(=O)c4ccccc4SCc4ccc(Cl)cc4)s3)CC2=O)cc1C.

What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is KGFWLTCBMHIAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2S2/c1-17-7-12-22(13-18(17)2)33-15-20(14-25(33)34)27-31-32-28(37-27)30-26(35)23-5-3-4-6-24(23)36-16-19-8-10-21(29)11-9-19/h3-13,20H,14-16H2,1-2H3,(H,30,32,35).

What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 549.12 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17204301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).