ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate

C15H14ClN3O5S — CID 7424813

IUPACethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)c(/C=N\NC(=O)c2ccccc2O)sc1=O
InChIInChI=1S/C15H14ClN3O5S/c1-2-24-12(21)8-19-13(16)11(25-15(19)23)7-17-18-14(22)9-5-3-4-6-10(9)20/h3-7,20H,2,8H2,1H3,(H,18,22)/b17-7-
InChIKeyIEKAGKPKDRGJQO-IDUWFGFVSA-N
MW383.81 g/mol
LogP1.60
Rot. Bonds6

About ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate

ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate (PubChem CID 7424813) has the molecular formula C15H14ClN3O5S and a molecular weight of 383.81 g/mol. Its IUPAC name is ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate
PubChem CID7424813
Molecular FormulaC15H14ClN3O5S
Molecular Weight383.81 g/mol
Exact Mass383.03
IUPAC Nameethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)c(/C=N\NC(=O)c2ccccc2O)sc1=O
InChIInChI=1S/C15H14ClN3O5S/c1-2-24-12(21)8-19-13(16)11(25-15(19)23)7-17-18-14(22)9-5-3-4-6-10(9)20/h3-7,20H,2,8H2,1H3,(H,18,22)/b17-7-
InChIKeyIEKAGKPKDRGJQO-IDUWFGFVSA-N
XLogP1.60
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate
CID 16832706
2-hydroxy-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5417784
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126055864
3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
CID 6879994
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135730529
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135641867
2-hydroxy-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6898847
N-[(2-chloro-6-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 137029868
2-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5396825
N-[(Z)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-hydroxybenzamide
CID 126052608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate (CID 7424813) is ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate is CCOC(=O)Cn1c(Cl)c(/C=N\NC(=O)c2ccccc2O)sc1=O.
What is the InChIKey of ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate?
The InChIKey is IEKAGKPKDRGJQO-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H14ClN3O5S/c1-2-24-12(21)8-19-13(16)11(25-15(19)23)7-17-18-14(22)9-5-3-4-6-10(9)20/h3-7,20H,2,8H2,1H3,(H,18,22)/b17-7-.
What are the key properties of ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate?
ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate has a molecular weight of 383.81 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 7424813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).