(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C15H11N3O3S — CID 2714150

IUPAC(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1nccs1
InChIInChI=1S/C15H11N3O3S/c16-9-11(14(19)18-15-17-3-6-22-15)7-10-1-2-12-13(8-10)21-5-4-20-12/h1-3,6-8H,4-5H2,(H,17,18,19)/b11-7+
InChIKeyYAJZVJKDSACLCW-YRNVUSSQSA-N
MW313.34 g/mol
LogP2.46
Rot. Bonds3

About (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 2714150) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID2714150
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1nccs1
InChIInChI=1S/C15H11N3O3S/c16-9-11(14(19)18-15-17-3-6-22-15)7-10-1-2-12-13(8-10)21-5-4-20-12/h1-3,6-8H,4-5H2,(H,17,18,19)/b11-7+
InChIKeyYAJZVJKDSACLCW-YRNVUSSQSA-N
XLogP2.46
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 2714150) is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1nccs1.
What is the InChIKey of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is YAJZVJKDSACLCW-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H11N3O3S/c16-9-11(14(19)18-15-17-3-6-22-15)7-10-1-2-12-13(8-10)21-5-4-20-12/h1-3,6-8H,4-5H2,(H,17,18,19)/b11-7+.
What are the key properties of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 313.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2714150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).