[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate

C25H18N2O6S — CID 4638130

IUPAC[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC(C)=O
InChIInChI=1S/C25H18N2O6S/c1-14(28)32-23-21(30-2)9-15(10-22(23)31-3)8-17(12-26)24-27-19(13-34-24)18-11-16-6-4-5-7-20(16)33-25(18)29/h4-11,13H,1-3H3
InChIKeySNALALZYHJYQMB-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.92
Rot. Bonds6

About [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate

[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 4638130) has the molecular formula C25H18N2O6S and a molecular weight of 474.49 g/mol. Its IUPAC name is [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
PubChem CID4638130
Molecular FormulaC25H18N2O6S
Molecular Weight474.49 g/mol
Exact Mass474.09
IUPAC Name[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC(C)=O
InChIInChI=1S/C25H18N2O6S/c1-14(28)32-23-21(30-2)9-15(10-22(23)31-3)8-17(12-26)24-27-19(13-34-24)18-11-16-6-4-5-7-20(16)33-25(18)29/h4-11,13H,1-3H3
InChIKeySNALALZYHJYQMB-UHFFFAOYSA-N
XLogP4.92
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 3833015
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-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6052712
3-(4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3129291
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135905885
3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5144333
[4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 6065066
[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate
CID 3772890
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2833713
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 3120938
(E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6243793
(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 44660917

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate (CID 4638130) is [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate is COc1cc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is SNALALZYHJYQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6S/c1-14(28)32-23-21(30-2)9-15(10-22(23)31-3)8-17(12-26)24-27-19(13-34-24)18-11-16-6-4-5-7-20(16)33-25(18)29/h4-11,13H,1-3H3.
What are the key properties of [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?
[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 474.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 4638130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).