1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one

C27H22N4O3S3 — CID 4733929

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one (PubChem CID 4733929) has the molecular formula C27H22N4O3S3 and a molecular weight of 546.70 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one
• PubChem CID: 4733929
• Molecular Formula: C27H22N4O3S3
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.09
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2C=Cc2ccccc2)s1
• InChI: InChI=1S/C27H22N4O3S3/c1-16-24(36-17(2)28-16)22(32)21-20(14-13-18-9-5-3-6-10-18)31(25(34)23(21)33)26-29-30-27(37-26)35-15-19-11-7-4-8-12-19/h3-14,20,33H,15H2,1-2H3
• InChIKey: KKQLAHRFCOYLTP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	6.03
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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one (CID 4733929) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2C=Cc2ccccc2)s1.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one?

The InChIKey is KKQLAHRFCOYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S3/c1-16-24(36-17(2)28-16)22(32)21-20(14-13-18-9-5-3-6-10-18)31(25(34)23(21)33)26-29-30-27(37-26)35-15-19-11-7-4-8-12-19/h3-14,20,33H,15H2,1-2H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one has a molecular weight of 546.70 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-phenylethenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4733929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).