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

C26H21ClN4O3S3 — CID 4733931

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

2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 4733931) has the molecular formula C26H21ClN4O3S3 and a molecular weight of 569.13 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 4733931
• Molecular Formula: C26H21ClN4O3S3
• Molecular Weight: 569.13 g/mol
• Exact Mass: 568.05
• IUPAC Name: 2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C26H21ClN4O3S3/c1-13-4-6-16(7-5-13)12-35-26-30-29-25(37-26)31-20(17-8-10-18(27)11-9-17)19(22(33)24(31)34)21(32)23-14(2)28-15(3)36-23/h4-11,20,33H,12H2,1-3H3
• InChIKey: AVSHLDFTUVPWRU-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.13
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 4733931) is 2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3ccc(Cl)cc3)s2)cc1.

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

The InChIKey is AVSHLDFTUVPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S3/c1-13-4-6-16(7-5-13)12-35-26-30-29-25(37-26)31-20(17-8-10-18(27)11-9-17)19(22(33)24(31)34)21(32)23-14(2)28-15(3)36-23/h4-11,20,33H,12H2,1-3H3.

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

2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 569.13 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 4733931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).