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

C32H31F3N6O2S — CID 90438509

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

(1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 90438509) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 90438509
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: Cc1ccc(C(C)C)c(-n2c(C)cs/c2=N\C(=O)NC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H31F3N6O2S/c1-19(2)27-15-6-20(3)16-28(27)41-21(4)17-44-31(41)38-30(42)37-22(5)23-7-9-24(10-8-23)29-36-18-40(39-29)25-11-13-26(14-12-25)43-32(33,34)35/h6-19,22H,1-5H3,(H,37,42)/b38-31-
• InChIKey: SRGJBPOGZXDOJR-NXKIGICWSA-N
• XLogP: 7.80
• 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	620.70
LogP ≤ 5	7.80
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-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 90438509) is (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

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

The canonical SMILES for (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is Cc1ccc(C(C)C)c(-n2c(C)cs/c2=N\C(=O)NC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is SRGJBPOGZXDOJR-NXKIGICWSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-19(2)27-15-6-20(3)16-28(27)41-21(4)17-44-31(41)38-30(42)37-22(5)23-7-9-24(10-8-23)29-36-18-40(39-29)25-11-13-26(14-12-25)43-32(33,34)35/h6-19,22H,1-5H3,(H,37,42)/b38-31-.

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

(1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 620.70 g/mol, XLogP of 7.80, 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-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 90438509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).