(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

C17H11FN2O3S — CID 2495301

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H11FN2O3S/c18-11-3-4-12-15(8-11)24-17(19-12)20-16(21)6-2-10-1-5-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,19,20,21)/b6-2+
InChIKeyLRUBAFUVHNBWJN-QHHAFSJGSA-N
MW342.35 g/mol
LogP3.82
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 2495301) has the molecular formula C17H11FN2O3S and a molecular weight of 342.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID2495301
Molecular FormulaC17H11FN2O3S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H11FN2O3S/c18-11-3-4-12-15(8-11)24-17(19-12)20-16(21)6-2-10-1-5-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,19,20,21)/b6-2+
InChIKeyLRUBAFUVHNBWJN-QHHAFSJGSA-N
XLogP3.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.82
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-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 2495301) is (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is LRUBAFUVHNBWJN-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H11FN2O3S/c18-11-3-4-12-15(8-11)24-17(19-12)20-16(21)6-2-10-1-5-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,19,20,21)/b6-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 342.35 g/mol, XLogP of 3.82, 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-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2495301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).