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

C21H19ClN2O4S — CID 161042545

IUPAC1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone
SMILESCOc1cc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc(OC)c1O
InChIInChI=1S/C21H19ClN2O4S/c1-12-20(29-21(24-12)14-4-6-15(22)7-5-14)16(25)11-23-10-13-8-17(27-2)19(26)18(9-13)28-3/h4-10,26H,11H2,1-3H3/b23-10+
InChIKeyUBBKCQULRVPJEN-AUEPDCJTSA-N
MW430.91 g/mol
LogP4.80
Rot. Bonds7

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

1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone (PubChem CID 161042545) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone
PubChem CID161042545
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone
SMILESCOc1cc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc(OC)c1O
InChIInChI=1S/C21H19ClN2O4S/c1-12-20(29-21(24-12)14-4-6-15(22)7-5-14)16(25)11-23-10-13-8-17(27-2)19(26)18(9-13)28-3/h4-10,26H,11H2,1-3H3/b23-10+
InChIKeyUBBKCQULRVPJEN-AUEPDCJTSA-N
XLogP4.80
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.80
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-[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
CID 158700880
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-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
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55415381
2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 157426738
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7745333
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7895987
2-(4-chlorophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16602270
2-(4-chloro-2-methoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 136508352
1-[2-(3-hydroxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 61288983

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone (CID 161042545) is 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone is COc1cc(/C=N/CC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc(OC)c1O.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone?
The InChIKey is UBBKCQULRVPJEN-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-12-20(29-21(24-12)14-4-6-15(22)7-5-14)16(25)11-23-10-13-8-17(27-2)19(26)18(9-13)28-3/h4-10,26H,11H2,1-3H3/b23-10+.
What are the key properties of 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone?
1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone has a molecular weight of 430.91 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]ethanone is sourced from PubChem (CID 161042545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).