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

C19H11ClN2O2S — CID 2856247

IUPAC2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H11ClN2O2S/c20-15-4-1-12(2-5-15)7-14(9-21)19-22-16(10-25-19)13-3-6-17-18(8-13)24-11-23-17/h1-8,10H,11H2
InChIKeyNMGWUDZLNGJZDC-UHFFFAOYSA-N
MW366.83 g/mol
LogP5.26
Rot. Bonds3

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

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 2856247) has the molecular formula C19H11ClN2O2S and a molecular weight of 366.83 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID2856247
Molecular FormulaC19H11ClN2O2S
Molecular Weight366.83 g/mol
Exact Mass366.02
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H11ClN2O2S/c20-15-4-1-12(2-5-15)7-14(9-21)19-22-16(10-25-19)13-3-6-17-18(8-13)24-11-23-17/h1-8,10H,11H2
InChIKeyNMGWUDZLNGJZDC-UHFFFAOYSA-N
XLogP5.26
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.83
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)prop-2-enenitrile
CID 7114906
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
CID 171977361
3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3301798
[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate
CID 3472207
(2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 1352095
3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5010066
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
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
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
CID 1352322
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4647880
4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 25216138

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile (CID 2856247) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Cl)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is NMGWUDZLNGJZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN2O2S/c20-15-4-1-12(2-5-15)7-14(9-21)19-22-16(10-25-19)13-3-6-17-18(8-13)24-11-23-17/h1-8,10H,11H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile?
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 366.83 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2856247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).