1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

C32H25ClN4O4S3 — CID 4734051

About 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4734051) has the molecular formula C32H25ClN4O4S3 and a molecular weight of 661.23 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4734051
• Molecular Formula: C32H25ClN4O4S3
• Molecular Weight: 661.23 g/mol
• Exact Mass: 660.07
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)C2c2cccc(OCc3ccccc3)c2)s1
• InChI: InChI=1S/C32H25ClN4O4S3/c1-18-29(43-19(2)34-18)27(38)25-26(21-12-8-13-23(15-21)41-16-20-9-4-3-5-10-20)37(30(40)28(25)39)31-35-36-32(44-31)42-17-22-11-6-7-14-24(22)33/h3-15,26,39H,16-17H2,1-2H3
• InChIKey: JEABXBWMESXTGW-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.23
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 4734051) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)C2c2cccc(OCc3ccccc3)c2)s1.

What is the InChIKey of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is JEABXBWMESXTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O4S3/c1-18-29(43-19(2)34-18)27(38)25-26(21-12-8-13-23(15-21)41-16-20-9-4-3-5-10-20)37(30(40)28(25)39)31-35-36-32(44-31)42-17-22-11-6-7-14-24(22)33/h3-15,26,39H,16-17H2,1-2H3.

What are the key properties of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 661.23 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4734051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).