(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C19H13FN2O3S — CID 1222903

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C19H13FN2O3S/c20-14-5-3-13(4-6-14)15-10-26-19(21-15)22-18(23)8-2-12-1-7-16-17(9-12)25-11-24-16/h1-10H,11H2,(H,21,22,23)/b8-2+
InChIKeyASMWDBQXGJGVDU-KRXBUXKQSA-N
MW368.39 g/mol
LogP4.33
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 1222903) has the molecular formula C19H13FN2O3S and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID1222903
Molecular FormulaC19H13FN2O3S
Molecular Weight368.39 g/mol
Exact Mass368.06
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C19H13FN2O3S/c20-14-5-3-13(4-6-14)15-10-26-19(21-15)22-18(23)8-2-12-1-7-16-17(9-12)25-11-24-16/h1-10H,11H2,(H,21,22,23)/b8-2+
InChIKeyASMWDBQXGJGVDU-KRXBUXKQSA-N
XLogP4.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 1222903) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is ASMWDBQXGJGVDU-KRXBUXKQSA-N. The full InChI is InChI=1S/C19H13FN2O3S/c20-14-5-3-13(4-6-14)15-10-26-19(21-15)22-18(23)8-2-12-1-7-16-17(9-12)25-11-24-16/h1-10H,11H2,(H,21,22,23)/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 368.39 g/mol, XLogP of 4.33, 4 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-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 1222903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).