N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide

C22H19N3O3S — CID 9193974

IUPACN-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide
SMILESCCOc1ccc(C(C)=O)cc1Cn1ccs/c1=N\C(=O)c1cccc(C#N)c1
InChIInChI=1S/C22H19N3O3S/c1-3-28-20-8-7-17(15(2)26)12-19(20)14-25-9-10-29-22(25)24-21(27)18-6-4-5-16(11-18)13-23/h4-12H,3,14H2,1-2H3/b24-22-
InChIKeyFDIMVMCICJOICZ-GYHWCHFESA-N
MW405.48 g/mol
LogP3.81
Rot. Bonds6

About N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide

N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide (PubChem CID 9193974) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide
PubChem CID9193974
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide
SMILESCCOc1ccc(C(C)=O)cc1Cn1ccs/c1=N\C(=O)c1cccc(C#N)c1
InChIInChI=1S/C22H19N3O3S/c1-3-28-20-8-7-17(15(2)26)12-19(20)14-25-9-10-29-22(25)24-21(27)18-6-4-5-16(11-18)13-23/h4-12H,3,14H2,1-2H3/b24-22-
InChIKeyFDIMVMCICJOICZ-GYHWCHFESA-N
XLogP3.81
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile
CID 114651431
1-[4-ethoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethanone
CID 60724560
1-[4-ethoxy-3-[(2-ethylimidazol-1-yl)methyl]phenyl]ethanone
CID 61404928
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141014
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone
CID 112808311
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide
CID 38274587
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-[[(R)-methylsulfinyl]methyl]benzamide
CID 38162185
3-cyano-N-(2,5-diethoxyphenyl)benzamide
CID 29455083
4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide
CID 143316009

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide?
The IUPAC name of N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide (CID 9193974) is N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide.
What is the SMILES notation for N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide?
The canonical SMILES for N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide is CCOc1ccc(C(C)=O)cc1Cn1ccs/c1=N\C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide?
The InChIKey is FDIMVMCICJOICZ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-3-28-20-8-7-17(15(2)26)12-19(20)14-25-9-10-29-22(25)24-21(27)18-6-4-5-16(11-18)13-23/h4-12H,3,14H2,1-2H3/b24-22-.
What are the key properties of N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide?
N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide has a molecular weight of 405.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide is sourced from PubChem (CID 9193974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).