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

C29H27FN4O5S3 — CID 4711387

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

2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4711387) has the molecular formula C29H27FN4O5S3 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4711387
• Molecular Formula: C29H27FN4O5S3
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.11
• IUPAC Name: 2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC
• InChI: InChI=1S/C29H27FN4O5S3/c1-5-38-20-12-11-17(13-21(20)39-6-2)23-22(24(35)26-15(3)31-16(4)41-26)25(36)27(37)34(23)28-32-33-29(42-28)40-14-18-9-7-8-10-19(18)30/h7-13,23,36H,5-6,14H2,1-4H3
• InChIKey: YTBHOBCZJSWQFE-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one (CID 4711387) is 2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC.

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

The InChIKey is YTBHOBCZJSWQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5S3/c1-5-38-20-12-11-17(13-21(20)39-6-2)23-22(24(35)26-15(3)31-16(4)41-26)25(36)27(37)34(23)28-32-33-29(42-28)40-14-18-9-7-8-10-19(18)30/h7-13,23,36H,5-6,14H2,1-4H3.

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

2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 626.76 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-diethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4711387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).