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

C22H20N2O5S — CID 10093829

IUPAC3-[(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/c2cccc(C(=O)Nc3nccs3)c2)c(OC)c1
InChIInChI=1S/C22H20N2O5S/c1-27-16-12-18(28-2)20(19(13-16)29-3)17(25)8-7-14-5-4-6-15(11-14)21(26)24-22-23-9-10-30-22/h4-13H,1-3H3,(H,23,24,26)/b8-7+
InChIKeyWMQYKVPVGAEWOC-BQYQJAHWSA-N
MW424.48 g/mol
LogP4.32
Rot. Bonds8

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

3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 10093829) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID10093829
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name3-[(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/c2cccc(C(=O)Nc3nccs3)c2)c(OC)c1
InChIInChI=1S/C22H20N2O5S/c1-27-16-12-18(28-2)20(19(13-16)29-3)17(25)8-7-14-5-4-6-15(11-14)21(26)24-22-23-9-10-30-22/h4-13H,1-3H3,(H,23,24,26)/b8-7+
InChIKeyWMQYKVPVGAEWOC-BQYQJAHWSA-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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Related Compounds

3,4,5-Trimethoxy-N-(1,3-thiazol-2-YL)benzamide
CID 606801
4-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 721308
1-methoxy-N-1,3-thiazol-2-yl-2-naphthamide
CID 604038
2-methoxy-4-methylsulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 669871
2-ethoxy-N-(1,3-thiazol-2-yl)benzamide
CID 652520
4-Ethoxy-N-(1,3-thiazol-2-YL)benzamide
CID 803176
2,6-dimethoxy-N-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl}benzamide
CID 1983764
3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
CID 2306173
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide
CID 10410096
3,4,5-triethoxy-N-(1,3-thiazol-2-yl)benzamide
CID 718089
3-methoxy-N-(1,3-thiazol-2-yl)naphthalene-2-carboxamide
CID 726005
(E)-N-(4-mesitylthiazol-2(3H)-ylidene)-2,4-dimethoxybenzamide
CID 4330637

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide (CID 10093829) is 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[(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/c2cccc(C(=O)Nc3nccs3)c2)c(OC)c1.
What is the InChIKey of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is WMQYKVPVGAEWOC-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-27-16-12-18(28-2)20(19(13-16)29-3)17(25)8-7-14-5-4-6-15(11-14)21(26)24-22-23-9-10-30-22/h4-13H,1-3H3,(H,23,24,26)/b8-7+.
What are the key properties of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide?
3-[(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 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 10093829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).