ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C16H18N4O6S — CID 136781750

IUPACethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N/N=C\c2cc(OCC)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O6S/c1-3-25-13-6-10(5-12(15(13)22)20(23)24)8-17-19-16-18-11(9-27-16)7-14(21)26-4-2/h5-6,8-9,22H,3-4,7H2,1-2H3,(H,18,19)/b17-8-
InChIKeyTXWRPHKDKJMHJG-IUXPMGMMSA-N
MW394.41 g/mol
LogP2.71
Rot. Bonds9

About ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 136781750) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID136781750
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Nameethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N/N=C\c2cc(OCC)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O6S/c1-3-25-13-6-10(5-12(15(13)22)20(23)24)8-17-19-16-18-11(9-27-16)7-14(21)26-4-2/h5-6,8-9,22H,3-4,7H2,1-2H3,(H,18,19)/b17-8-
InChIKeyTXWRPHKDKJMHJG-IUXPMGMMSA-N
XLogP2.71
TPSA136.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
ethyl 2-[2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624045
ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531178
ethyl 2-[2-[2-[(2-hydroxy-3,6-dimethyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623502
ethyl 2-[2-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625126
2-ethoxy-6-nitro-4-[(Z)-[(4-thiophen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136781771
ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623571
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625125
ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623470
ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624040
ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 136781750) is ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N/N=C\c2cc(OCC)c(O)c([N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is TXWRPHKDKJMHJG-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-3-25-13-6-10(5-12(15(13)22)20(23)24)8-17-19-16-18-11(9-27-16)7-14(21)26-4-2/h5-6,8-9,22H,3-4,7H2,1-2H3,(H,18,19)/b17-8-.
What are the key properties of ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 394.41 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 136781750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).