2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone

C22H18N2O3S — CID 157426738

IUPAC2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCOc1ccccc1-c1nc(C)c(C(=O)C/N=C/c2ccc3occc3c2)s1
InChIInChI=1S/C22H18N2O3S/c1-14-21(28-22(24-14)17-5-3-4-6-20(17)26-2)18(25)13-23-12-15-7-8-19-16(11-15)9-10-27-19/h3-12H,13H2,1-2H3/b23-12+
InChIKeyBQAWCNAGFZMNGR-FSJBWODESA-N
MW390.46 g/mol
LogP5.18
Rot. Bonds6

About 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone

2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 157426738) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID157426738
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCOc1ccccc1-c1nc(C)c(C(=O)C/N=C/c2ccc3occc3c2)s1
InChIInChI=1S/C22H18N2O3S/c1-14-21(28-22(24-14)17-5-3-4-6-20(17)26-2)18(25)13-23-12-15-7-8-19-16(11-15)9-10-27-19/h3-12H,13H2,1-2H3/b23-12+
InChIKeyBQAWCNAGFZMNGR-FSJBWODESA-N
XLogP5.18
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 158427346
1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 158922091
1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 147899067
2-(2-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 89469836
2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427033
2-(2-methoxyphenyl)-4-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 123351287
1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone
CID 161042545
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 89469461
2-[ethyl-[3-[methyl(2-methylpropyl)amino]propyl]amino]-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 143281314
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
2-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980399

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 157426738) is 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone is COc1ccccc1-c1nc(C)c(C(=O)C/N=C/c2ccc3occc3c2)s1.
What is the InChIKey of 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is BQAWCNAGFZMNGR-FSJBWODESA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-14-21(28-22(24-14)17-5-3-4-6-20(17)26-2)18(25)13-23-12-15-7-8-19-16(11-15)9-10-27-19/h3-12H,13H2,1-2H3/b23-12+.
What are the key properties of 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 390.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 157426738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).