(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid

C22H17F3N2O3S — CID 142988818

About (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid

(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 142988818) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid
• PubChem CID: 142988818
• Molecular Formula: C22H17F3N2O3S
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.09
• IUPAC Name: (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid
• SMILES: C/C(=C\c1ccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(C)s2)cc1)C(=O)O
• InChI: InChI=1S/C22H17F3N2O3S/c1-12(20(29)30)10-14-6-8-15(9-7-14)19(28)27-21-26-18(13(2)31-21)16-4-3-5-17(11-16)22(23,24)25/h3-11H,1-2H3,(H,29,30)(H,26,27,28)/b12-10+
• InChIKey: NFXRGGFMCOUSBM-ZRDIBKRKSA-N
• XLogP: 5.88
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid (CID 142988818) is (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid is C/C(=C\c1ccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(C)s2)cc1)C(=O)O.

What is the InChIKey of (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid?

The InChIKey is NFXRGGFMCOUSBM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-12(20(29)30)10-14-6-8-15(9-7-14)19(28)27-21-26-18(13(2)31-21)16-4-3-5-17(11-16)22(23,24)25/h3-11H,1-2H3,(H,29,30)(H,26,27,28)/b12-10+.

What are the key properties of (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid?

(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 446.45 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142988818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).