(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide

C17H11N5O3S — CID 146205580

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ncc(-c2cnccn2)s1
InChIInChI=1S/C17H11N5O3S/c18-7-11(5-10-1-2-13(23)14(24)6-10)16(25)22-17-21-9-15(26-17)12-8-19-3-4-20-12/h1-6,8-9,23-24H,(H,21,22,25)/b11-5+
InChIKeyDKDKJTXCDTZJER-VZUCSPMQSA-N
MW365.37 g/mol
LogP2.56
Rot. Bonds4

About (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 146205580) has the molecular formula C17H11N5O3S and a molecular weight of 365.37 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID146205580
Molecular FormulaC17H11N5O3S
Molecular Weight365.37 g/mol
Exact Mass365.06
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ncc(-c2cnccn2)s1
InChIInChI=1S/C17H11N5O3S/c18-7-11(5-10-1-2-13(23)14(24)6-10)16(25)22-17-21-9-15(26-17)12-8-19-3-4-20-12/h1-6,8-9,23-24H,(H,21,22,25)/b11-5+
InChIKeyDKDKJTXCDTZJER-VZUCSPMQSA-N
XLogP2.56
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 146190187
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7971344
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916753
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
(E)-2-cyano-3-(4-fluorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190864
(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8827673
2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 146018262

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide (CID 146205580) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ncc(-c2cnccn2)s1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is DKDKJTXCDTZJER-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H11N5O3S/c18-7-11(5-10-1-2-13(23)14(24)6-10)16(25)22-17-21-9-15(26-17)12-8-19-3-4-20-12/h1-6,8-9,23-24H,(H,21,22,25)/b11-5+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 365.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-pyrazin-2-yl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 146205580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).