4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide

C22H20N2O5S — CID 10410096

IUPAC4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3nccs3)cc2)c(OC)c1
InChIInChI=1S/C22H20N2O5S/c1-27-16-12-18(28-2)20(19(13-16)29-3)17(25)9-6-14-4-7-15(8-5-14)21(26)24-22-23-10-11-30-22/h4-13H,1-3H3,(H,23,24,26)/b9-6+
InChIKeyVGBQGDKELSWWPS-RMKNXTFCSA-N
MW424.48 g/mol
LogP4.32
Rot. Bonds8

About 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide

4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 10410096) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID10410096
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3nccs3)cc2)c(OC)c1
InChIInChI=1S/C22H20N2O5S/c1-27-16-12-18(28-2)20(19(13-16)29-3)17(25)9-6-14-4-7-15(8-5-14)21(26)24-22-23-10-11-30-22/h4-13H,1-3H3,(H,23,24,26)/b9-6+
InChIKeyVGBQGDKELSWWPS-RMKNXTFCSA-N
XLogP4.32
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide (CID 10410096) is 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide is COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3nccs3)cc2)c(OC)c1.
What is the InChIKey of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is VGBQGDKELSWWPS-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-27-16-12-18(28-2)20(19(13-16)29-3)17(25)9-6-14-4-7-15(8-5-14)21(26)24-22-23-10-11-30-22/h4-13H,1-3H3,(H,23,24,26)/b9-6+.
What are the key properties of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide?
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 424.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 10410096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).