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

C19H16ClN3O3S — CID 147899067

IUPAC1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
SMILESCOc1ccc(/C=N/CC(=O)c2sc(-c3ncccc3Cl)nc2C)cc1O
InChIInChI=1S/C19H16ClN3O3S/c1-11-18(27-19(23-11)17-13(20)4-3-7-22-17)15(25)10-21-9-12-5-6-16(26-2)14(24)8-12/h3-9,24H,10H2,1-2H3/b21-9+
InChIKeyIDXGXOLBIJSHBB-ZVBGSRNCSA-N
MW401.88 g/mol
LogP4.18
Rot. Bonds6

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

1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone (PubChem CID 147899067) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
PubChem CID147899067
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
SMILESCOc1ccc(/C=N/CC(=O)c2sc(-c3ncccc3Cl)nc2C)cc1O
InChIInChI=1S/C19H16ClN3O3S/c1-11-18(27-19(23-11)17-13(20)4-3-7-22-17)15(25)10-21-9-12-5-6-16(26-2)14(24)8-12/h3-9,24H,10H2,1-2H3/b21-9+
InChIKeyIDXGXOLBIJSHBB-ZVBGSRNCSA-N
XLogP4.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[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-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 157426738
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-[3-(2-methylphenyl)-1H-pyrazol-5-yl]ethanone
CID 158052633
1-[2-(3-hydroxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 61288983
2-(4-chlorophenyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 89469785
methyl 2-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110533491
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 5404952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The IUPAC name of 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone (CID 147899067) is 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone.
What is the SMILES notation for 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The canonical SMILES for 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone is COc1ccc(/C=N/CC(=O)c2sc(-c3ncccc3Cl)nc2C)cc1O.
What is the InChIKey of 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
The InChIKey is IDXGXOLBIJSHBB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11-18(27-19(23-11)17-13(20)4-3-7-22-17)15(25)10-21-9-12-5-6-16(26-2)14(24)8-12/h3-9,24H,10H2,1-2H3/b21-9+.
What are the key properties of 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?
1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone has a molecular weight of 401.88 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone is sourced from PubChem (CID 147899067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).