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

C29H27FN4O4S3 — CID 4734338

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

2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4734338) has the molecular formula C29H27FN4O4S3 and a molecular weight of 610.76 g/mol. Its IUPAC name is 2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4734338
• Molecular Formula: C29H27FN4O4S3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.12
• IUPAC Name: 2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCCCOc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1c1nnc(SCc2ccc(F)cc2)s1
• InChI: InChI=1S/C29H27FN4O4S3/c1-4-5-14-38-21-9-7-6-8-20(21)23-22(24(35)26-16(2)31-17(3)40-26)25(36)27(37)34(23)28-32-33-29(41-28)39-15-18-10-12-19(30)13-11-18/h6-13,23,36H,4-5,14-15H2,1-3H3
• InChIKey: GJPBGHGCTMHBTK-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one (CID 4734338) is 2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one is CCCCOc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1c1nnc(SCc2ccc(F)cc2)s1.

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

The InChIKey is GJPBGHGCTMHBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S3/c1-4-5-14-38-21-9-7-6-8-20(21)23-22(24(35)26-16(2)31-17(3)40-26)25(36)27(37)34(23)28-32-33-29(41-28)39-15-18-10-12-19(30)13-11-18/h6-13,23,36H,4-5,14-15H2,1-3H3.

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

2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 610.76 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4734338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).