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

C26H22N4O3S4 — CID 4733926

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-2H-pyrrol-5-one (PubChem CID 4733926) has the molecular formula C26H22N4O3S4 and a molecular weight of 566.76 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-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
• PubChem CID: 4733926
• Molecular Formula: C26H22N4O3S4
• Molecular Weight: 566.76 g/mol
• Exact Mass: 566.06
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
• SMILES: CSc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C26H22N4O3S4/c1-14-23(36-15(2)27-14)21(31)19-20(17-9-11-18(34-3)12-10-17)30(24(33)22(19)32)25-28-29-26(37-25)35-13-16-7-5-4-6-8-16/h4-12,20,32H,13H2,1-3H3
• InChIKey: MKYULIRRJWTBFT-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.76
LogP ≤ 5	6.41
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)-4-hydroxy-2-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-2H-pyrrol-5-one (CID 4733926) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-2H-pyrrol-5-one is CSc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

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-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?

The InChIKey is MKYULIRRJWTBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S4/c1-14-23(36-15(2)27-14)21(31)19-20(17-9-11-18(34-3)12-10-17)30(24(33)22(19)32)25-28-29-26(37-25)35-13-16-7-5-4-6-8-16/h4-12,20,32H,13H2,1-3H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-2H-pyrrol-5-one has a molecular weight of 566.76 g/mol, XLogP of 6.41, 8 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)-4-hydroxy-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4733926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).