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

C32H29F3N6O3S — CID 147077900

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

1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea (PubChem CID 147077900) has the molecular formula C32H29F3N6O3S and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea
• PubChem CID: 147077900
• Molecular Formula: C32H29F3N6O3S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.20
• IUPAC Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea
• SMILES: COc1ccc(C(C)C)c(-n2c(C)csc2=NC(=O)N/C=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H29F3N6O3S/c1-20(2)27-14-13-26(43-4)17-28(27)41-21(3)18-45-31(41)38-30(42)36-16-15-22-5-7-23(8-6-22)29-37-19-40(39-29)24-9-11-25(12-10-24)44-32(33,34)35/h5-20H,1-4H3,(H,36,42)/b16-15+,38-31?
• InChIKey: BGIKNQWRDLRWTG-AOYKEILBSA-N
• XLogP: 7.41
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	7.41
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 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea?

The IUPAC name of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea (CID 147077900) is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea.

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

The canonical SMILES for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea is COc1ccc(C(C)C)c(-n2c(C)csc2=NC(=O)N/C=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is BGIKNQWRDLRWTG-AOYKEILBSA-N. The full InChI is InChI=1S/C32H29F3N6O3S/c1-20(2)27-14-13-26(43-4)17-28(27)41-21(3)18-45-31(41)38-30(42)36-16-15-22-5-7-23(8-6-22)29-37-19-40(39-29)24-9-11-25(12-10-24)44-32(33,34)35/h5-20H,1-4H3,(H,36,42)/b16-15+,38-31?.

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

1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea has a molecular weight of 634.68 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]urea is sourced from PubChem (CID 147077900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).