(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C17H11F3N2O2S — CID 7957144

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O2S/c18-17(19,20)24-12-7-5-11(6-8-12)21-15(23)9-10-16-22-13-3-1-2-4-14(13)25-16/h1-10H,(H,21,23)/b10-9+
InChIKeyFJSCGTYAVXJUTD-MDZDMXLPSA-N
MW364.35 g/mol
LogP4.85
Rot. Bonds4

About (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 7957144) has the molecular formula C17H11F3N2O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID7957144
Molecular FormulaC17H11F3N2O2S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O2S/c18-17(19,20)24-12-7-5-11(6-8-12)21-15(23)9-10-16-22-13-3-1-2-4-14(13)25-16/h1-10H,(H,21,23)/b10-9+
InChIKeyFJSCGTYAVXJUTD-MDZDMXLPSA-N
XLogP4.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
CID 78885200
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 55671490
(E)-4-oxo-4-phenyl-N-[4-(trifluoromethoxy)phenyl]but-2-enamide
CID 19972048
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 7957144) is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is FJSCGTYAVXJUTD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-12-7-5-11(6-8-12)21-15(23)9-10-16-22-13-3-1-2-4-14(13)25-16/h1-10H,(H,21,23)/b10-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 364.35 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 7957144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).