[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate

C22H16N2O5S — CID 3472207

IUPAC[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)ccc1OC(C)=O
InChIInChI=1S/C22H16N2O5S/c1-13(25)29-19-5-3-14(8-20(19)26-2)7-16(10-23)22-24-17(11-30-22)15-4-6-18-21(9-15)28-12-27-18/h3-9,11H,12H2,1-2H3
InChIKeyRDTPODSLTSHQKY-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.54
Rot. Bonds5

About [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate

[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate (PubChem CID 3472207) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate
PubChem CID3472207
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)ccc1OC(C)=O
InChIInChI=1S/C22H16N2O5S/c1-13(25)29-19-5-3-14(8-20(19)26-2)7-16(10-23)22-24-17(11-30-22)15-4-6-18-21(9-15)28-12-27-18/h3-9,11H,12H2,1-2H3
InChIKeyRDTPODSLTSHQKY-UHFFFAOYSA-N
XLogP4.54
TPSA90.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile
CID 3734347
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 3789379
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 7121332
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1385161
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 2856247
[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate
CID 3772890
3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3301798
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)prop-2-enenitrile
CID 7114906
3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4259260
3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3467001
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate (CID 3472207) is [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate is COc1cc(C=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)ccc1OC(C)=O.
What is the InChIKey of [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate?
The InChIKey is RDTPODSLTSHQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-13(25)29-19-5-3-14(8-20(19)26-2)7-16(10-23)22-24-17(11-30-22)15-4-6-18-21(9-15)28-12-27-18/h3-9,11H,12H2,1-2H3.
What are the key properties of [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate?
[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate has a molecular weight of 420.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 3472207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).