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

C31H29F3N6O3S — CID 90438776

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

(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 90438776) has the molecular formula C31H29F3N6O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• PubChem CID: 90438776
• Molecular Formula: C31H29F3N6O3S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.20
• IUPAC Name: (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• SMILES: COc1ccc(C(C)C)c(-n2c(C)cs/c2=N\C(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C31H29F3N6O3S/c1-19(2)26-14-13-25(42-4)15-27(26)40-20(3)17-44-30(40)37-29(41)35-16-21-5-7-22(8-6-21)28-36-18-39(38-28)23-9-11-24(12-10-23)43-31(32,33)34/h5-15,17-19H,16H2,1-4H3,(H,35,41)/b37-30-
• InChIKey: PUXZLJSNBFFRPG-ONQIKCEGSA-N
• XLogP: 6.94
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 90438776) is (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is COc1ccc(C(C)C)c(-n2c(C)cs/c2=N\C(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is PUXZLJSNBFFRPG-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/c1-19(2)26-14-13-25(42-4)15-27(26)40-20(3)17-44-30(40)37-29(41)35-16-21-5-7-22(8-6-21)28-36-18-39(38-28)23-9-11-24(12-10-23)43-31(32,33)34/h5-15,17-19H,16H2,1-4H3,(H,35,41)/b37-30-.

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

(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 622.67 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 90438776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).