N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C21H16N2O4S — CID 8858552

IUPACN-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H16N2O4S/c1-14(24)23(17-5-3-2-4-6-17)21-22-16(12-28-21)8-9-18(25)15-7-10-19-20(11-15)27-13-26-19/h2-12H,13H2,1H3/b9-8+
InChIKeyZEPDNAZMJMEZDU-CMDGGOBGSA-N
MW392.44 g/mol
LogP4.45
Rot. Bonds5

About N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 8858552) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID8858552
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC NameN-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H16N2O4S/c1-14(24)23(17-5-3-2-4-6-17)21-22-16(12-28-21)8-9-18(25)15-7-10-19-20(11-15)27-13-26-19/h2-12H,13H2,1H3/b9-8+
InChIKeyZEPDNAZMJMEZDU-CMDGGOBGSA-N
XLogP4.45
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 8858552) is N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is ZEPDNAZMJMEZDU-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-14(24)23(17-5-3-2-4-6-17)21-22-16(12-28-21)8-9-18(25)15-7-10-19-20(11-15)27-13-26-19/h2-12H,13H2,1H3/b9-8+.
What are the key properties of N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 392.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 8858552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).