1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea

C29H18F4N6O3S — CID 172746098

About 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea

1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea (PubChem CID 172746098) has the molecular formula C29H18F4N6O3S and a molecular weight of 606.56 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea
• PubChem CID: 172746098
• Molecular Formula: C29H18F4N6O3S
• Molecular Weight: 606.56 g/mol
• Exact Mass: 606.11
• IUPAC Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea
• SMILES: O=C(N=C1SCC(=O)N1c1ccc2ccccc2c1)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
• InChI: InChI=1S/C29H18F4N6O3S/c30-23-14-19(26-34-16-38(37-26)20-8-10-22(11-9-20)42-29(31,32)33)6-12-24(23)35-27(41)36-28-39(25(40)15-43-28)21-7-5-17-3-1-2-4-18(17)13-21/h1-14,16H,15H2,(H,35,41)
• InChIKey: JSZCHIPVHROXDE-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.56
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea?

The IUPAC name of 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea (CID 172746098) is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea.

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

The canonical SMILES for 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea is O=C(N=C1SCC(=O)N1c1ccc2ccccc2c1)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.

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

The InChIKey is JSZCHIPVHROXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F4N6O3S/c30-23-14-19(26-34-16-38(37-26)20-8-10-22(11-9-20)42-29(31,32)33)6-12-24(23)35-27(41)36-28-39(25(40)15-43-28)21-7-5-17-3-1-2-4-18(17)13-21/h1-14,16H,15H2,(H,35,41).

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

1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea has a molecular weight of 606.56 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)urea is sourced from PubChem (CID 172746098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).