1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone

C23H23ClN2O3S — CID 158700880

IUPAC1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
SMILESCOc1ccc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3)nc2C(C)(C)C)cc1O
InChIInChI=1S/C23H23ClN2O3S/c1-23(2,3)21-20(30-22(26-21)15-6-8-16(24)9-7-15)18(28)13-25-12-14-5-10-19(29-4)17(27)11-14/h5-12,27H,13H2,1-4H3/b25-12+
InChIKeyIHNLHXHKEWBQAB-BRJLIKDPSA-N
MW442.97 g/mol
LogP5.78
Rot. Bonds6

About 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone

1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone (PubChem CID 158700880) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone.

Molecular Properties

Compound Name1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
PubChem CID158700880
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
SMILESCOc1ccc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3)nc2C(C)(C)C)cc1O
InChIInChI=1S/C23H23ClN2O3S/c1-23(2,3)21-20(30-22(26-21)15-6-8-16(24)9-7-15)18(28)13-25-12-14-5-10-19(29-4)17(27)11-14/h5-12,27H,13H2,1-4H3/b25-12+
InChIKeyIHNLHXHKEWBQAB-BRJLIKDPSA-N
XLogP5.78
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.78
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

2-(4-chlorophenyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 89469785
1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 158922091
1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone
CID 161042545
1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 147899067
1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 158427346
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625
[4-tert-butyl-2-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82439229
1-[2-(3-hydroxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 61288983
2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-[3-(2-methylphenyl)-1H-pyrazol-5-yl]ethanone
CID 158052633
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114360575

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The IUPAC name of 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone (CID 158700880) is 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone.
What is the SMILES notation for 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The canonical SMILES for 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone is COc1ccc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3)nc2C(C)(C)C)cc1O.
What is the InChIKey of 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The InChIKey is IHNLHXHKEWBQAB-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-23(2,3)21-20(30-22(26-21)15-6-8-16(24)9-7-15)18(28)13-25-12-14-5-10-19(29-4)17(27)11-14/h5-12,27H,13H2,1-4H3/b25-12+.
What are the key properties of 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone has a molecular weight of 442.97 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone is sourced from PubChem (CID 158700880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).