1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

About 1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172825874) has the molecular formula C29H24F4N6O3S and a molecular weight of 612.61 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

Compound Name	1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
PubChem CID	172825874
Molecular Formula	C29H24F4N6O3S
Molecular Weight	612.61 g/mol
Exact Mass	612.16
IUPAC Name	1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
SMILES	COc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4cccc(C(F)(F)F)c4)n3)cc2F)c1
InChI	InChI=1S/C29H24F4N6O3S/c1-16(2)21-9-8-20(42-3)13-24(21)39-25(40)14-43-28(39)36-27(41)35-23-10-7-17(11-22(23)30)26-34-15-38(37-26)19-6-4-5-18(12-19)29(31,32)33/h4-13,15-16H,14H2,1-3H3,(H,35,41)
InChIKey	UVVJOLKCHRULMD-UHFFFAOYSA-N
XLogP	6.89
TPSA	101.71 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	6.89
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172825874) is 1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is COc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4cccc(C(F)(F)F)c4)n3)cc2F)c1.

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

The InChIKey is UVVJOLKCHRULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O3S/c1-16(2)21-9-8-20(42-3)13-24(21)39-25(40)14-43-28(39)36-27(41)35-23-10-7-17(11-22(23)30)26-34-15-38(37-26)19-6-4-5-18(12-19)29(31,32)33/h4-13,15-16H,14H2,1-3H3,(H,35,41).

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

1-[2-fluoro-4-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 612.61 g/mol, XLogP of 6.89, 6 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-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172825874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).