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

C31H26N4O4S3 — CID 4734434

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 4734434) has the molecular formula C31H26N4O4S3 and a molecular weight of 614.77 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 4734434
• Molecular Formula: C31H26N4O4S3
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.11
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1
• InChI: InChI=1S/C31H26N4O4S3/c1-4-39-22-14-12-20(13-15-22)25-24(26(36)28-17(2)32-18(3)41-28)27(37)29(38)35(25)30-33-34-31(42-30)40-16-21-10-7-9-19-8-5-6-11-23(19)21/h5-15,25,37H,4,16H2,1-3H3
• InChIKey: WUBRIWQGOQGAJR-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	7.24
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 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 4734434) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1.

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

The InChIKey is WUBRIWQGOQGAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S3/c1-4-39-22-14-12-20(13-15-22)25-24(26(36)28-17(2)32-18(3)41-28)27(37)29(38)35(25)30-33-34-31(42-30)40-16-21-10-7-9-19-8-5-6-11-23(19)21/h5-15,25,37H,4,16H2,1-3H3.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 614.77 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 4734434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).