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

C27H24N4O4S3 — CID 4733886

About 1-(5-benzylsulfanyl-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-benzylsulfanyl-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 4733886) has the molecular formula C27H24N4O4S3 and a molecular weight of 564.71 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-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-benzylsulfanyl-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: 4733886
• Molecular Formula: C27H24N4O4S3
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.10
• IUPAC Name: 1-(5-benzylsulfanyl-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(SCc3ccccc3)s2)c1
• InChI: InChI=1S/C27H24N4O4S3/c1-4-35-19-12-8-11-18(13-19)21-20(22(32)24-15(2)28-16(3)37-24)23(33)25(34)31(21)26-29-30-27(38-26)36-14-17-9-6-5-7-10-17/h5-13,21,33H,4,14H2,1-3H3
• InChIKey: LXPLFIDKVYZBCQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	6.09
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-benzylsulfanyl-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-benzylsulfanyl-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 4733886) is 1-(5-benzylsulfanyl-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-benzylsulfanyl-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-benzylsulfanyl-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(SCc3ccccc3)s2)c1.

What is the InChIKey of 1-(5-benzylsulfanyl-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 LXPLFIDKVYZBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S3/c1-4-35-19-12-8-11-18(13-19)21-20(22(32)24-15(2)28-16(3)37-24)23(33)25(34)31(21)26-29-30-27(38-26)36-14-17-9-6-5-7-10-17/h5-13,21,33H,4,14H2,1-3H3.

What are the key properties of 1-(5-benzylsulfanyl-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-benzylsulfanyl-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 564.71 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4733886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).