(E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

C18H14BrFN2O2S — CID 53269312

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc2c(F)cccc2s1
InChIInChI=1S/C18H14BrFN2O2S/c1-2-24-14-8-7-12(19)10-11(14)6-9-16(23)21-18-22-17-13(20)4-3-5-15(17)25-18/h3-10H,2H2,1H3,(H,21,22,23)/b9-6+
InChIKeyXKNQBVIRVPJXLJ-RMKNXTFCSA-N
MW421.29 g/mol
LogP5.25
Rot. Bonds5

About (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 53269312) has the molecular formula C18H14BrFN2O2S and a molecular weight of 421.29 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID53269312
Molecular FormulaC18H14BrFN2O2S
Molecular Weight421.29 g/mol
Exact Mass419.99
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc2c(F)cccc2s1
InChIInChI=1S/C18H14BrFN2O2S/c1-2-24-14-8-7-12(19)10-11(14)6-9-16(23)21-18-22-17-13(20)4-3-5-15(17)25-18/h3-10H,2H2,1H3,(H,21,22,23)/b9-6+
InChIKeyXKNQBVIRVPJXLJ-RMKNXTFCSA-N
XLogP5.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.25
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-(5-bromo-2-ethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19185287
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
ethyl 2-[2-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1182155
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 53269402
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
N-(4-bromo-2-fluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 75997090
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
(E)-N-(4-bromo-2-chlorophenyl)-3-(5-bromo-2-ethoxyphenyl)prop-2-enamide
CID 53267913
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 39381314
3-(4-ethoxy-3-methoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 53269263
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 53269312) is (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc2c(F)cccc2s1.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is XKNQBVIRVPJXLJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H14BrFN2O2S/c1-2-24-14-8-7-12(19)10-11(14)6-9-16(23)21-18-22-17-13(20)4-3-5-15(17)25-18/h3-10H,2H2,1H3,(H,21,22,23)/b9-6+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 421.29 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 53269312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).