3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H17N3O4S — CID 1385161

IUPAC3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=CNc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C21H17N3O4S/c1-25-17-5-3-13(7-19(17)26-2)16-11-29-21(24-16)14(9-22)10-23-15-4-6-18-20(8-15)28-12-27-18/h3-8,10-11,23H,12H2,1-2H3
InChIKeyYHELFWTVCFVVIU-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.53
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1385161) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID1385161
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=CNc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C21H17N3O4S/c1-25-17-5-3-13(7-19(17)26-2)16-11-29-21(24-16)14(9-22)10-23-15-4-6-18-20(8-15)28-12-27-18/h3-8,10-11,23H,12H2,1-2H3
InChIKeyYHELFWTVCFVVIU-UHFFFAOYSA-N
XLogP4.53
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1393145
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
CID 1358230
3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352029
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
CID 171977361
3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5010066
3-(3,4-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3728054
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 6242738
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
CID 1352322
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile
CID 3787387
[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate
CID 3472207
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4647880
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 7121332

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1385161) is 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=CNc3ccc4c(c3)OCO4)n2)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is YHELFWTVCFVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-25-17-5-3-13(7-19(17)26-2)16-11-29-21(24-16)14(9-22)10-23-15-4-6-18-20(8-15)28-12-27-18/h3-8,10-11,23H,12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 407.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1385161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).