(1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea

C30H27F3N6O2S — CID 90439396

About (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea

(1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea (PubChem CID 90439396) has the molecular formula C30H27F3N6O2S and a molecular weight of 592.65 g/mol. Its IUPAC name is (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea
• PubChem CID: 90439396
• Molecular Formula: C30H27F3N6O2S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea
• SMILES: C/C(=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)NC(=O)/N=C1\SCCN1c1c(C)cccc1C
• InChI: InChI=1S/C30H27F3N6O2S/c1-19-5-4-6-20(2)26(19)38-15-16-42-29(38)36-28(40)35-21(3)17-22-7-9-23(10-8-22)27-34-18-39(37-27)24-11-13-25(14-12-24)41-30(31,32)33/h4-14,17-18H,15-16H2,1-3H3,(H,35,40)/b21-17+,36-29-
• InChIKey: VRNCEGFHTSXRLQ-NWOKNZFTSA-N
• XLogP: 7.13
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea?

The IUPAC name of (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea (CID 90439396) is (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea.

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

The canonical SMILES for (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea is C/C(=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)NC(=O)/N=C1\SCCN1c1c(C)cccc1C.

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

The InChIKey is VRNCEGFHTSXRLQ-NWOKNZFTSA-N. The full InChI is InChI=1S/C30H27F3N6O2S/c1-19-5-4-6-20(2)26(19)38-15-16-42-29(38)36-28(40)35-21(3)17-22-7-9-23(10-8-22)27-34-18-39(37-27)24-11-13-25(14-12-24)41-30(31,32)33/h4-14,17-18H,15-16H2,1-3H3,(H,35,40)/b21-17+,36-29-.

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

(1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea has a molecular weight of 592.65 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea is sourced from PubChem (CID 90439396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).