(1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C32H31F3N6O3S — CID 90443019

About (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

(1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 90443019) has the molecular formula C32H31F3N6O3S and a molecular weight of 636.70 g/mol. Its IUPAC name is (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 90443019
• Molecular Formula: C32H31F3N6O3S
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.21
• IUPAC Name: (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)NCC(C)(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F3N6O3S/c1-20-6-5-7-21(2)27(20)41-26(42)17-45-30(41)38-29(43)36-18-31(3,4)16-22-8-10-23(11-9-22)28-37-19-40(39-28)24-12-14-25(15-13-24)44-32(33,34)35/h5-15,19H,16-18H2,1-4H3,(H,36,43)/b38-30-
• InChIKey: QBCBFRJBVFNLFH-ZREQDNEKSA-N
• XLogP: 6.86
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	6.86
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 (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 90443019) is (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)NCC(C)(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is QBCBFRJBVFNLFH-ZREQDNEKSA-N. The full InChI is InChI=1S/C32H31F3N6O3S/c1-20-6-5-7-21(2)27(20)41-26(42)17-45-30(41)38-29(43)36-18-31(3,4)16-22-8-10-23(11-9-22)28-37-19-40(39-28)24-12-14-25(15-13-24)44-32(33,34)35/h5-15,19H,16-18H2,1-4H3,(H,36,43)/b38-30-.

What are the key properties of (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

(1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 636.70 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 90443019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).