1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea

C34H35F3N6O2S — CID 123176861

About 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea

1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (PubChem CID 123176861) has the molecular formula C34H35F3N6O2S and a molecular weight of 648.76 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
• PubChem CID: 123176861
• Molecular Formula: C34H35F3N6O2S
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.25
• IUPAC Name: 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
• SMILES: Cc1csc(=NC(=O)NC(C)CCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccccc1C(C)C
• InChI: InChI=1S/C34H35F3N6O2S/c1-22(2)29-10-5-6-11-30(29)43-24(4)20-46-33(43)40-32(44)39-23(3)8-7-9-25-12-14-26(15-13-25)31-38-21-42(41-31)27-16-18-28(19-17-27)45-34(35,36)37/h5-6,10-23H,7-9H2,1-4H3,(H,39,44)
• InChIKey: AEGLYJISCSKBLV-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The IUPAC name of 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (CID 123176861) is 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

What is the SMILES notation for 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The canonical SMILES for 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is Cc1csc(=NC(=O)NC(C)CCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccccc1C(C)C.

What is the InChIKey of 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The InChIKey is AEGLYJISCSKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O2S/c1-22(2)29-10-5-6-11-30(29)43-24(4)20-46-33(43)40-32(44)39-23(3)8-7-9-25-12-14-26(15-13-25)31-38-21-42(41-31)27-16-18-28(19-17-27)45-34(35,36)37/h5-6,10-23H,7-9H2,1-4H3,(H,39,44).

What are the key properties of 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea has a molecular weight of 648.76 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is sourced from PubChem (CID 123176861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).