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

C24H18FN5O3S3 — CID 4734197

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 4734197) has the molecular formula C24H18FN5O3S3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
• PubChem CID: 4734197
• Molecular Formula: C24H18FN5O3S3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.06
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2cccnc2)s1
• InChI: InChI=1S/C24H18FN5O3S3/c1-12-21(35-13(2)27-12)19(31)17-18(14-7-5-9-26-10-14)30(22(33)20(17)32)23-28-29-24(36-23)34-11-15-6-3-4-8-16(15)25/h3-10,18,32H,11H2,1-2H3
• InChIKey: WKZMOLPGXXKSJO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.22
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 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (CID 4734197) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2cccnc2)s1.

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

The InChIKey is WKZMOLPGXXKSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O3S3/c1-12-21(35-13(2)27-12)19(31)17-18(14-7-5-9-26-10-14)30(22(33)20(17)32)23-28-29-24(36-23)34-11-15-6-3-4-8-16(15)25/h3-10,18,32H,11H2,1-2H3.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 539.64 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4734197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).