(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide

C16H15F3N2O2S — CID 55803072

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCCOc2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C16H15F3N2O2S/c1-11-21-13(10-24-11)4-7-15(22)20-8-9-23-14-5-2-12(3-6-14)16(17,18)19/h2-7,10H,8-9H2,1H3,(H,20,22)/b7-4+
InChIKeyQVBUCDZNCAQAFZ-QPJJXVBHSA-N
MW356.37 g/mol
LogP3.68
Rot. Bonds6

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide (PubChem CID 55803072) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide
PubChem CID55803072
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCCOc2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C16H15F3N2O2S/c1-11-21-13(10-24-11)4-7-15(22)20-8-9-23-14-5-2-12(3-6-14)16(17,18)19/h2-7,10H,8-9H2,1H3,(H,20,22)/b7-4+
InChIKeyQVBUCDZNCAQAFZ-QPJJXVBHSA-N
XLogP3.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55701110
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
(E)-N-(5-hydroxypentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 107319083
N-[1-(4-fluorophenoxy)propan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 103598257
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475
N-(4-ethoxyphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 103597971
tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970240
(E)-N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51324943
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide (CID 55803072) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide is Cc1nc(/C=C/C(=O)NCCOc2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide?
The InChIKey is QVBUCDZNCAQAFZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c1-11-21-13(10-24-11)4-7-15(22)20-8-9-23-14-5-2-12(3-6-14)16(17,18)19/h2-7,10H,8-9H2,1H3,(H,20,22)/b7-4+.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide has a molecular weight of 356.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 55803072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).