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

C29H21FN4O3S3 — CID 4734455

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 4734455) has the molecular formula C29H21FN4O3S3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 4734455
• Molecular Formula: C29H21FN4O3S3
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.08
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2ccccc2F)s1
• InChI: InChI=1S/C29H21FN4O3S3/c1-15-26(39-16(2)31-15)24(35)22-23(20-12-5-6-13-21(20)30)34(27(37)25(22)36)28-32-33-29(40-28)38-14-18-10-7-9-17-8-3-4-11-19(17)18/h3-13,23,36H,14H2,1-2H3
• InChIKey: XATQTSDQWGMKPW-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.98
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 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 4734455) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2ccccc2F)s1.

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

The InChIKey is XATQTSDQWGMKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O3S3/c1-15-26(39-16(2)31-15)24(35)22-23(20-12-5-6-13-21(20)30)34(27(37)25(22)36)28-32-33-29(40-28)38-14-18-10-7-9-17-8-3-4-11-19(17)18/h3-13,23,36H,14H2,1-2H3.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 588.71 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 4734455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).