1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C28H25FN6O2S — CID 175366584

About 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 175366584) has the molecular formula C28H25FN6O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 175366584
• Molecular Formula: C28H25FN6O2S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccccc3)n2)cc1F
• InChI: InChI=1S/C28H25FN6O2S/c1-3-7-19-11-10-18(2)14-24(19)35-25(36)16-38-28(35)32-27(37)31-23-13-12-20(15-22(23)29)26-30-17-34(33-26)21-8-5-4-6-9-21/h4-6,8-15,17H,3,7,16H2,1-2H3,(H,31,37)
• InChIKey: GYAUMUTUOZTYOY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 175366584) is 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccccc3)n2)cc1F.

What is the InChIKey of 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is GYAUMUTUOZTYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2S/c1-3-7-19-11-10-18(2)14-24(19)35-25(36)16-38-28(35)32-27(37)31-23-13-12-20(15-22(23)29)26-30-17-34(33-26)21-8-5-4-6-9-21/h4-6,8-15,17H,3,7,16H2,1-2H3,(H,31,37).

What are the key properties of 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 528.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 175366584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).