1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C28H21F4N7O4S — CID 172834530

About 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172834530) has the molecular formula C28H21F4N7O4S and a molecular weight of 627.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172834530
• Molecular Formula: C28H21F4N7O4S
• Molecular Weight: 627.58 g/mol
• Exact Mass: 627.13
• IUPAC Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CN1CCOc2c1cccc2N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
• InChI: InChI=1S/C28H21F4N7O4S/c1-37-11-12-42-24-21(37)3-2-4-22(24)39-23(40)14-44-27(39)35-26(41)34-20-10-5-16(13-19(20)29)25-33-15-38(36-25)17-6-8-18(9-7-17)43-28(30,31)32/h2-10,13,15H,11-12,14H2,1H3,(H,34,41)
• InChIKey: VYYGOKHZHMVEGA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172834530) is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CN1CCOc2c1cccc2N1C(=O)CSC1=NC(=O)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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is VYYGOKHZHMVEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N7O4S/c1-37-11-12-42-24-21(37)3-2-4-22(24)39-23(40)14-44-27(39)35-26(41)34-20-10-5-16(13-19(20)29)25-33-15-38(36-25)17-6-8-18(9-7-17)43-28(30,31)32/h2-10,13,15H,11-12,14H2,1H3,(H,34,41).

What are the key properties of 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 627.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172834530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).