1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone

C20H16Cl2N2O3S — CID 158922091

IUPAC1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
SMILESCOc1ccc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3Cl)nc2C)cc1O
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-19(28-20(24-11)14-5-4-13(21)8-15(14)22)17(26)10-23-9-12-3-6-18(27-2)16(25)7-12/h3-9,25H,10H2,1-2H3/b23-9+
InChIKeyJHYMZAZYKRJRFV-NUGSKGIGSA-N
MW435.33 g/mol
LogP5.44
Rot. Bonds6

About 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone

1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone (PubChem CID 158922091) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
PubChem CID158922091
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC Name1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
SMILESCOc1ccc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3Cl)nc2C)cc1O
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-19(28-20(24-11)14-5-4-13(21)8-15(14)22)17(26)10-23-9-12-3-6-18(27-2)16(25)7-12/h3-9,25H,10H2,1-2H3/b23-9+
InChIKeyJHYMZAZYKRJRFV-NUGSKGIGSA-N
XLogP5.44
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
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-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 147899067
1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 158700880
1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone
CID 161042545
2-(4-chloro-2-methoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 136508352
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 157426738
2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745206
5-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 110339448
1-[4-amino-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]-2-[(4-hydroxy-3-methylphenyl)methylideneamino]ethanone
CID 147714761
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbothioamide
CID 82427144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone (CID 158922091) is 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone is COc1ccc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3Cl)nc2C)cc1O.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The InChIKey is JHYMZAZYKRJRFV-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-11-19(28-20(24-11)14-5-4-13(21)8-15(14)22)17(26)10-23-9-12-3-6-18(27-2)16(25)7-12/h3-9,25H,10H2,1-2H3/b23-9+.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone has a molecular weight of 435.33 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone is sourced from PubChem (CID 158922091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).