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

C24H23F3N2O2S — CID 166634931

IUPAC(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid
SMILESCCCN(Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C24H23F3N2O2S/c1-3-14-29(20-11-4-17(5-12-20)6-13-22(30)31)15-21-16(2)28-23(32-21)18-7-9-19(10-8-18)24(25,26)27/h4-13H,3,14-15H2,1-2H3,(H,30,31)/b13-6+
InChIKeyBBCXLVGXIXOTFQ-AWNIVKPZSA-N
MW460.52 g/mol
LogP6.65
Rot. Bonds8

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

(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid (PubChem CID 166634931) has the molecular formula C24H23F3N2O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid
PubChem CID166634931
Molecular FormulaC24H23F3N2O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Name(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid
SMILESCCCN(Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C24H23F3N2O2S/c1-3-14-29(20-11-4-17(5-12-20)6-13-22(30)31)15-21-16(2)28-23(32-21)18-7-9-19(10-8-18)24(25,26)27/h4-13H,3,14-15H2,1-2H3,(H,30,31)/b13-6+
InChIKeyBBCXLVGXIXOTFQ-AWNIVKPZSA-N
XLogP6.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.65
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-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid (CID 166634931) is (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid is CCCN(Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid?
The InChIKey is BBCXLVGXIXOTFQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H23F3N2O2S/c1-3-14-29(20-11-4-17(5-12-20)6-13-22(30)31)15-21-16(2)28-23(32-21)18-7-9-19(10-8-18)24(25,26)27/h4-13H,3,14-15H2,1-2H3,(H,30,31)/b13-6+.
What are the key properties of (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid has a molecular weight of 460.52 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl-propylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166634931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).