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

C22H19F3N2O2S — CID 166626265

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

(E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 166626265) has the molecular formula C22H19F3N2O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is (E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 166626265
• Molecular Formula: C22H19F3N2O2S
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.11
• IUPAC Name: (E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)c1ccc(/C=C/C(=O)O)cc1
• InChI: InChI=1S/C22H19F3N2O2S/c1-14-19(13-27(2)18-10-3-15(4-11-18)5-12-20(28)29)30-21(26-14)16-6-8-17(9-7-16)22(23,24)25/h3-12H,13H2,1-2H3,(H,28,29)/b12-5+
• InChIKey: HHJIVXLBOQLAPG-LFYBBSHMSA-N
• XLogP: 5.87
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid (CID 166626265) is (E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)c1ccc(/C=C/C(=O)O)cc1.

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

The InChIKey is HHJIVXLBOQLAPG-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H19F3N2O2S/c1-14-19(13-27(2)18-10-3-15(4-11-18)5-12-20(28)29)30-21(26-14)16-6-8-17(9-7-16)22(23,24)25/h3-12H,13H2,1-2H3,(H,28,29)/b12-5+.

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

(E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 432.47 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166626265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).