(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

IUPAC(E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=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+
InChIKeyHHJIVXLBOQLAPG-LFYBBSHMSA-N
MW432.47 g/mol
LogP5.87
Rot. Bonds6

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 CID166626265
Molecular FormulaC22H19F3N2O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC Name(E)-3-[4-[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]phenyl]prop-2-enoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=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+
InChIKeyHHJIVXLBOQLAPG-LFYBBSHMSA-N
XLogP5.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).