(E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide

C20H14BrN3O3S — CID 146205778

IUPAC(E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)Nc1nc(Cc2ccccc2)cs1
InChIInChI=1S/C20H14BrN3O3S/c21-16-8-13(9-17(25)18(16)26)6-14(10-22)19(27)24-20-23-15(11-28-20)7-12-4-2-1-3-5-12/h1-6,8-9,11,25-26H,7H2,(H,23,24,27)/b14-6+
InChIKeyXSBROJMXYQTWKU-MKMNVTDBSA-N
MW456.32 g/mol
LogP4.45
Rot. Bonds5

About (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide

(E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 146205778) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide
PubChem CID146205778
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC Name(E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)Nc1nc(Cc2ccccc2)cs1
InChIInChI=1S/C20H14BrN3O3S/c21-16-8-13(9-17(25)18(16)26)6-14(10-22)19(27)24-20-23-15(11-28-20)7-12-4-2-1-3-5-12/h1-6,8-9,11,25-26H,7H2,(H,23,24,27)/b14-6+
InChIKeyXSBROJMXYQTWKU-MKMNVTDBSA-N
XLogP4.45
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
(E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 146190187
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1190806
(Z)-3-[3-bromo-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913774
(Z)-2-cyano-3-(furan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17373427
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 1143604
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide (CID 146205778) is (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)Nc1nc(Cc2ccccc2)cs1.
What is the InChIKey of (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is XSBROJMXYQTWKU-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c21-16-8-13(9-17(25)18(16)26)6-14(10-22)19(27)24-20-23-15(11-28-20)7-12-4-2-1-3-5-12/h1-6,8-9,11,25-26H,7H2,(H,23,24,27)/b14-6+.
What are the key properties of (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide?
(E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 456.32 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 146205778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).