[5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate

C19H15N3O3S — CID 126048051

IUPAC[5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc(SC#N)c1O
InChIInChI=1S/C19H15N3O3S/c1-12-3-5-15(6-4-12)22-19(24)14(10-20)7-13-8-16(25-2)18(23)17(9-13)26-11-21/h3-9,23H,1-2H3,(H,22,24)/b14-7-
InChIKeyKEFUHUUWIJGKDD-AUWJEWJLSA-N
MW365.41 g/mol
LogP3.83
Rot. Bonds5

About [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate

[5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate (PubChem CID 126048051) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate.

Molecular Properties

Compound Name[5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate
PubChem CID126048051
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name[5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc(SC#N)c1O
InChIInChI=1S/C19H15N3O3S/c1-12-3-5-15(6-4-12)22-19(24)14(10-20)7-13-8-16(25-2)18(23)17(9-13)26-11-21/h3-9,23H,1-2H3,(H,22,24)/b14-7-
InChIKeyKEFUHUUWIJGKDD-AUWJEWJLSA-N
XLogP3.83
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 1362798
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 18530614
(E)-2-cyano-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 2170838
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate?
The IUPAC name of [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate (CID 126048051) is [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate.
What is the SMILES notation for [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate?
The canonical SMILES for [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc(SC#N)c1O.
What is the InChIKey of [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate?
The InChIKey is KEFUHUUWIJGKDD-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-12-3-5-15(6-4-12)22-19(24)14(10-20)7-13-8-16(25-2)18(23)17(9-13)26-11-21/h3-9,23H,1-2H3,(H,22,24)/b14-7-.
What are the key properties of [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate?
[5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate has a molecular weight of 365.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl] thiocyanate is sourced from PubChem (CID 126048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).