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

C31H31ClN4O5S3 — CID 4734058

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

2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4734058) has the molecular formula C31H31ClN4O5S3 and a molecular weight of 671.27 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4734058
• Molecular Formula: C31H31ClN4O5S3
• Molecular Weight: 671.27 g/mol
• Exact Mass: 670.11
• IUPAC Name: 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC
• InChI: InChI=1S/C31H31ClN4O5S3/c1-5-7-14-41-22-13-12-19(15-23(22)40-6-2)25-24(26(37)28-17(3)33-18(4)43-28)27(38)29(39)36(25)30-34-35-31(44-30)42-16-20-10-8-9-11-21(20)32/h8-13,15,25,38H,5-7,14,16H2,1-4H3
• InChIKey: IOYHHVOXBOHRJC-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.27
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 4734058) is 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC.

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

The InChIKey is IOYHHVOXBOHRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O5S3/c1-5-7-14-41-22-13-12-19(15-23(22)40-6-2)25-24(26(37)28-17(3)33-18(4)43-28)27(38)29(39)36(25)30-34-35-31(44-30)42-16-20-10-8-9-11-21(20)32/h8-13,15,25,38H,5-7,14,16H2,1-4H3.

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

2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 671.27 g/mol, XLogP of 7.92, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4734058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).