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

C27H23ClN4O4S3 — CID 4734050

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

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4734050) has the molecular formula C27H23ClN4O4S3 and a molecular weight of 599.16 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)-2-(3-ethoxyphenyl)-4-hydroxy-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)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4734050
• Molecular Formula: C27H23ClN4O4S3
• Molecular Weight: 599.16 g/mol
• Exact Mass: 598.06
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1
• InChI: InChI=1S/C27H23ClN4O4S3/c1-4-36-18-10-7-9-16(12-18)21-20(22(33)24-14(2)29-15(3)38-24)23(34)25(35)32(21)26-30-31-27(39-26)37-13-17-8-5-6-11-19(17)28/h5-12,21,34H,4,13H2,1-3H3
• InChIKey: PCAMQRNJVMBXPA-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.16
LogP ≤ 5	6.74
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)-2-(3-ethoxyphenyl)-4-hydroxy-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)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 4734050) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-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)-2-(3-ethoxyphenyl)-4-hydroxy-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)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1.

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)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is PCAMQRNJVMBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4S3/c1-4-36-18-10-7-9-16(12-18)21-20(22(33)24-14(2)29-15(3)38-24)23(34)25(35)32(21)26-30-31-27(39-26)37-13-17-8-5-6-11-19(17)28/h5-12,21,34H,4,13H2,1-3H3.

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)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 599.16 g/mol, XLogP of 6.74, 9 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)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4734050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).