(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C14H9N3O3S — CID 6212254

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1nccs1
InChIInChI=1S/C14H9N3O3S/c15-7-10(13(18)17-14-16-3-4-21-14)5-9-1-2-11-12(6-9)20-8-19-11/h1-6H,8H2,(H,16,17,18)/b10-5+
InChIKeyRUUUZDWHWKLSEM-BJMVGYQFSA-N
MW299.31 g/mol
LogP2.42
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 6212254) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID6212254
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1nccs1
InChIInChI=1S/C14H9N3O3S/c15-7-10(13(18)17-14-16-3-4-21-14)5-9-1-2-11-12(6-9)20-8-19-11/h1-6H,8H2,(H,16,17,18)/b10-5+
InChIKeyRUUUZDWHWKLSEM-BJMVGYQFSA-N
XLogP2.42
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9211056
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 112979254
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
(Z)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2414857
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7971344
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide
CID 45068955
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 1269976

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 6212254) is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1nccs1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is RUUUZDWHWKLSEM-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H9N3O3S/c15-7-10(13(18)17-14-16-3-4-21-14)5-9-1-2-11-12(6-9)20-8-19-11/h1-6H,8H2,(H,16,17,18)/b10-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 299.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 6212254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).