(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H12N2O3S — CID 6052712

IUPAC(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(O)c1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C21H12N2O3S/c22-11-15(8-13-4-3-6-16(24)9-13)20-23-18(12-27-20)17-10-14-5-1-2-7-19(14)26-21(17)25/h1-10,12,24H/b15-8+
InChIKeyCHVFQAJEVWCVQU-OVCLIPMQSA-N
MW372.41 g/mol
LogP4.69
Rot. Bonds3

About (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6052712) has the molecular formula C21H12N2O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID6052712
Molecular FormulaC21H12N2O3S
Molecular Weight372.41 g/mol
Exact Mass372.06
IUPAC Name(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(O)c1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C21H12N2O3S/c22-11-15(8-13-4-3-6-16(24)9-13)20-23-18(12-27-20)17-10-14-5-1-2-7-19(14)26-21(17)25/h1-10,12,24H/b15-8+
InChIKeyCHVFQAJEVWCVQU-OVCLIPMQSA-N
XLogP4.69
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3129291
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 3120938
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135905885
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 3833015
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2833713
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721451
(E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6243793
[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 4638130
2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
CID 3592854
3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3655984
3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2960171
(E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864081

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6052712) is (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1cccc(O)c1)c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is CHVFQAJEVWCVQU-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H12N2O3S/c22-11-15(8-13-4-3-6-16(24)9-13)20-23-18(12-27-20)17-10-14-5-1-2-7-19(14)26-21(17)25/h1-10,12,24H/b15-8+.
What are the key properties of (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 372.41 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6052712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).