1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C30H22F8N6O4S — CID 172798300

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

1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172798300) has the molecular formula C30H22F8N6O4S and a molecular weight of 714.60 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172798300
• Molecular Formula: C30H22F8N6O4S
• Molecular Weight: 714.60 g/mol
• Exact Mass: 714.13
• IUPAC Name: 1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C(F)F)c1
• InChI: InChI=1S/C30H22F8N6O4S/c1-16-2-3-18(12-47-14-29(33,34)35)23(10-16)44-24(45)13-49-28(44)41-27(46)40-22-9-4-17(11-21(22)25(31)32)26-39-15-43(42-26)19-5-7-20(8-6-19)48-30(36,37)38/h2-11,15,25H,12-14H2,1H3,(H,40,46)
• InChIKey: QMVAAWTWYXUSDT-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.60
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172798300) is 1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C(F)F)c1.

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

The InChIKey is QMVAAWTWYXUSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F8N6O4S/c1-16-2-3-18(12-47-14-29(33,34)35)23(10-16)44-24(45)13-49-28(44)41-27(46)40-22-9-4-17(11-21(22)25(31)32)26-39-15-43(42-26)19-5-7-20(8-6-19)48-30(36,37)38/h2-11,15,25H,12-14H2,1H3,(H,40,46).

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

1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 714.60 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethyl)-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172798300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).