[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate

C25H18N2O3S — CID 3772890

IUPAC[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(C#N)c2nc(-c3cccc4ccccc34)cs2)ccc1OC(C)=O
InChIInChI=1S/C25H18N2O3S/c1-16(28)30-23-11-10-17(13-24(23)29-2)12-19(14-26)25-27-22(15-31-25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,15H,1-2H3
InChIKeyVTXPOBGBLSMEPI-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.96
Rot. Bonds5

About [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate

[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate (PubChem CID 3772890) has the molecular formula C25H18N2O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate
PubChem CID3772890
Molecular FormulaC25H18N2O3S
Molecular Weight426.50 g/mol
Exact Mass426.10
IUPAC Name[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(C#N)c2nc(-c3cccc4ccccc34)cs2)ccc1OC(C)=O
InChIInChI=1S/C25H18N2O3S/c1-16(28)30-23-11-10-17(13-24(23)29-2)12-19(14-26)25-27-22(15-31-25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,15H,1-2H3
InChIKeyVTXPOBGBLSMEPI-UHFFFAOYSA-N
XLogP5.96
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate
CID 3472207
[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 4638130
[4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 6065066
(E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6230489
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3123539
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile
CID 2953831
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 3833015
3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3988319
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6172603
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 3318126
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile
CID 3734347

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate (CID 3772890) is [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate is COc1cc(C=C(C#N)c2nc(-c3cccc4ccccc34)cs2)ccc1OC(C)=O.
What is the InChIKey of [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate?
The InChIKey is VTXPOBGBLSMEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S/c1-16(28)30-23-11-10-17(13-24(23)29-2)12-19(14-26)25-27-22(15-31-25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,15H,1-2H3.
What are the key properties of [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate?
[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate has a molecular weight of 426.50 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 3772890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).