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

C21H16F4N2O2S — CID 166636489

IUPAC(E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CNc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H16F4N2O2S/c1-12-18(11-26-15-6-2-13(3-7-15)4-9-19(28)29)30-20(27-12)14-5-8-16(17(22)10-14)21(23,24)25/h2-10,26H,11H2,1H3,(H,28,29)/b9-4+
InChIKeyDFZMHBNLYYCJIP-RUDMXATFSA-N
MW436.43 g/mol
LogP5.99
Rot. Bonds6

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

(E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid (PubChem CID 166636489) has the molecular formula C21H16F4N2O2S and a molecular weight of 436.43 g/mol. Its IUPAC name is (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid
PubChem CID166636489
Molecular FormulaC21H16F4N2O2S
Molecular Weight436.43 g/mol
Exact Mass436.09
IUPAC Name(E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CNc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H16F4N2O2S/c1-12-18(11-26-15-6-2-13(3-7-15)4-9-19(28)29)30-20(27-12)14-5-8-16(17(22)10-14)21(23,24)25/h2-10,26H,11H2,1H3,(H,28,29)/b9-4+
InChIKeyDFZMHBNLYYCJIP-RUDMXATFSA-N
XLogP5.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid (CID 166636489) is (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid is Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CNc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid?
The InChIKey is DFZMHBNLYYCJIP-RUDMXATFSA-N. The full InChI is InChI=1S/C21H16F4N2O2S/c1-12-18(11-26-15-6-2-13(3-7-15)4-9-19(28)29)30-20(27-12)14-5-8-16(17(22)10-14)21(23,24)25/h2-10,26H,11H2,1H3,(H,28,29)/b9-4+.
What are the key properties of (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid has a molecular weight of 436.43 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166636489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).