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

C32H29F3N6O2S — CID 90438380

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

(1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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 90438380) has the molecular formula C32H29F3N6O2S and a molecular weight of 618.69 g/mol. Its IUPAC name is (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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: (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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: 90438380
• Molecular Formula: C32H29F3N6O2S
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.20
• IUPAC Name: (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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=c1\scc(C)n1-c1ccccc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H29F3N6O2S/c1-20(2)27-7-5-6-8-28(27)41-22(4)18-44-31(41)38-30(42)36-17-21(3)23-9-11-24(12-10-23)29-37-19-40(39-29)25-13-15-26(16-14-25)43-32(33,34)35/h5-20H,1-4H3,(H,36,42)/b21-17+,38-31-
• InChIKey: BPARSVIXMRHZTI-UPUOXMGFSA-N
• XLogP: 7.79
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	7.79
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 (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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 (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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 90438380) is (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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 (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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 (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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=c1\scc(C)n1-c1ccccc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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 BPARSVIXMRHZTI-UPUOXMGFSA-N. The full InChI is InChI=1S/C32H29F3N6O2S/c1-20(2)27-7-5-6-8-28(27)41-22(4)18-44-31(41)38-30(42)36-17-21(3)23-9-11-24(12-10-23)29-37-19-40(39-29)25-13-15-26(16-14-25)43-32(33,34)35/h5-20H,1-4H3,(H,36,42)/b21-17+,38-31-.

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

(1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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 618.69 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[4-methyl-3-(2-propan-2-ylphenyl)-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 90438380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).