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

C25H19N5O5S3 — CID 4733850

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-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-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 4733850) has the molecular formula C25H19N5O5S3 and a molecular weight of 565.66 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-(3-nitrophenyl)-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-(3-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 4733850
• Molecular Formula: C25H19N5O5S3
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.05
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2cccc([N+](=O)[O-])c2)s1
• InChI: InChI=1S/C25H19N5O5S3/c1-13-22(37-14(2)26-13)20(31)18-19(16-9-6-10-17(11-16)30(34)35)29(23(33)21(18)32)24-27-28-25(38-24)36-12-15-7-4-3-5-8-15/h3-11,19,32H,12H2,1-2H3
• InChIKey: IHXGKOMBRYFSRO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 139.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)-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-(3-nitrophenyl)-2H-pyrrol-5-one (CID 4733850) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-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-(3-nitrophenyl)-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-(3-nitrophenyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2cccc([N+](=O)[O-])c2)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-(3-nitrophenyl)-2H-pyrrol-5-one?

The InChIKey is IHXGKOMBRYFSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5S3/c1-13-22(37-14(2)26-13)20(31)18-19(16-9-6-10-17(11-16)30(34)35)29(23(33)21(18)32)24-27-28-25(38-24)36-12-15-7-4-3-5-8-15/h3-11,19,32H,12H2,1-2H3.

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-(3-nitrophenyl)-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-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 565.66 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4733850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).