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

C17H12N2O3S — CID 821003

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccccc2s1
InChIInChI=1S/C17H12N2O3S/c20-16(19-17-18-12-3-1-2-4-15(12)23-17)8-6-11-5-7-13-14(9-11)22-10-21-13/h1-9H,10H2,(H,18,19,20)/b8-6+
InChIKeyGAUZBXMEYGHPTF-SOFGYWHQSA-N
MW324.36 g/mol
LogP3.68
Rot. Bonds3

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 821003) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID821003
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccccc2s1
InChIInChI=1S/C17H12N2O3S/c20-16(19-17-18-12-3-1-2-4-15(12)23-17)8-6-11-5-7-13-14(9-11)22-10-21-13/h1-9H,10H2,(H,18,19,20)/b8-6+
InChIKeyGAUZBXMEYGHPTF-SOFGYWHQSA-N
XLogP3.68
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.68
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-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide (CID 821003) is (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is GAUZBXMEYGHPTF-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-16(19-17-18-12-3-1-2-4-15(12)23-17)8-6-11-5-7-13-14(9-11)22-10-21-13/h1-9H,10H2,(H,18,19,20)/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 324.36 g/mol, XLogP of 3.68, 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-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 821003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).