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

C13H10N2O3S — CID 692714

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nccs1
InChIInChI=1S/C13H10N2O3S/c16-12(15-13-14-5-6-19-13)4-2-9-1-3-10-11(7-9)18-8-17-10/h1-7H,8H2,(H,14,15,16)/b4-2+
InChIKeyMROPJCZMQSZJOR-DUXPYHPUSA-N
MW274.30 g/mol
LogP2.52
Rot. Bonds3

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 692714) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID692714
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nccs1
InChIInChI=1S/C13H10N2O3S/c16-12(15-13-14-5-6-19-13)4-2-9-1-3-10-11(7-9)18-8-17-10/h1-7H,8H2,(H,14,15,16)/b4-2+
InChIKeyMROPJCZMQSZJOR-DUXPYHPUSA-N
XLogP2.52
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 692714) is (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nccs1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is MROPJCZMQSZJOR-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-12(15-13-14-5-6-19-13)4-2-9-1-3-10-11(7-9)18-8-17-10/h1-7H,8H2,(H,14,15,16)/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 274.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 692714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).