1-[3-(4-fluoro-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]prop-1-enyl]urea

C32H28F4N6O2S — CID 149003423

About 1-[3-(4-fluoro-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]prop-1-enyl]urea

1-[3-(4-fluoro-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]prop-1-enyl]urea (PubChem CID 149003423) has the molecular formula C32H28F4N6O2S and a molecular weight of 636.68 g/mol. Its IUPAC name is 1-[3-(4-fluoro-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]prop-1-enyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-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]prop-1-enyl]urea
• PubChem CID: 149003423
• Molecular Formula: C32H28F4N6O2S
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.19
• IUPAC Name: 1-[3-(4-fluoro-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]prop-1-enyl]urea
• SMILES: C/C(=C\NC(=O)N=c1scc(C)n1-c1ccc(F)cc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H28F4N6O2S/c1-19(2)27-15-24(33)9-14-28(27)42-21(4)17-45-31(42)39-30(43)37-16-20(3)22-5-7-23(8-6-22)29-38-18-41(40-29)25-10-12-26(13-11-25)44-32(34,35)36/h5-19H,1-4H3,(H,37,43)/b20-16+,39-31?
• InChIKey: QACKODDURLNGDA-FWQIJHLVSA-N
• XLogP: 7.93
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	7.93
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-[3-(4-fluoro-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]prop-1-enyl]urea?

The IUPAC name of 1-[3-(4-fluoro-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]prop-1-enyl]urea (CID 149003423) is 1-[3-(4-fluoro-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]prop-1-enyl]urea.

What is the SMILES notation for 1-[3-(4-fluoro-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]prop-1-enyl]urea?

The canonical SMILES for 1-[3-(4-fluoro-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]prop-1-enyl]urea is C/C(=C\NC(=O)N=c1scc(C)n1-c1ccc(F)cc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(4-fluoro-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]prop-1-enyl]urea?

The InChIKey is QACKODDURLNGDA-FWQIJHLVSA-N. The full InChI is InChI=1S/C32H28F4N6O2S/c1-19(2)27-15-24(33)9-14-28(27)42-21(4)17-45-31(42)39-30(43)37-16-20(3)22-5-7-23(8-6-22)29-38-18-41(40-29)25-10-12-26(13-11-25)44-32(34,35)36/h5-19H,1-4H3,(H,37,43)/b20-16+,39-31?.

What are the key properties of 1-[3-(4-fluoro-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]prop-1-enyl]urea?

1-[3-(4-fluoro-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]prop-1-enyl]urea has a molecular weight of 636.68 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoro-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]prop-1-enyl]urea is sourced from PubChem (CID 149003423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).