(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C19H12BrN3O3S — CID 146190015

IUPAC(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1Br)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H12BrN3O3S/c20-16-12(6-7-15(24)17(16)25)8-13(9-21)18(26)23-19-22-14(10-27-19)11-4-2-1-3-5-11/h1-8,10,24-25H,(H,22,23,26)/b13-8+
InChIKeyACTSPYBJJKZUTM-MDWZMJQESA-N
MW442.29 g/mol
LogP4.53
Rot. Bonds4

About (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 146190015) has the molecular formula C19H12BrN3O3S and a molecular weight of 442.29 g/mol. Its IUPAC name is (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID146190015
Molecular FormulaC19H12BrN3O3S
Molecular Weight442.29 g/mol
Exact Mass440.98
IUPAC Name(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1Br)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H12BrN3O3S/c20-16-12(6-7-15(24)17(16)25)8-13(9-21)18(26)23-19-22-14(10-27-19)11-4-2-1-3-5-11/h1-8,10,24-25H,(H,22,23,26)/b13-8+
InChIKeyACTSPYBJJKZUTM-MDWZMJQESA-N
XLogP4.53
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 54.53
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-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
(Z)-2-cyano-3-(furan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17373427
(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673
(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913005
(Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912779
(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9335195

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 146190015) is (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1Br)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is ACTSPYBJJKZUTM-MDWZMJQESA-N. The full InChI is InChI=1S/C19H12BrN3O3S/c20-16-12(6-7-15(24)17(16)25)8-13(9-21)18(26)23-19-22-14(10-27-19)11-4-2-1-3-5-11/h1-8,10,24-25H,(H,22,23,26)/b13-8+.
What are the key properties of (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 442.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 146190015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).