ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C14H13N3O5S — CID 135841752

IUPACethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)C=C1S/C(=N/N=C/c2cccc(O)c2O)NC1=O
InChIInChI=1S/C14H13N3O5S/c1-2-22-11(19)6-10-13(21)16-14(23-10)17-15-7-8-4-3-5-9(18)12(8)20/h3-7,18,20H,2H2,1H3,(H,16,17,21)/b10-6?,15-7+
InChIKeyWSSNEXFBABJGLV-XIXPUZNTSA-N
MW335.34 g/mol
LogP1.10
Rot. Bonds4

About ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135841752) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135841752
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Nameethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)C=C1S/C(=N/N=C/c2cccc(O)c2O)NC1=O
InChIInChI=1S/C14H13N3O5S/c1-2-22-11(19)6-10-13(21)16-14(23-10)17-15-7-8-4-3-5-9(18)12(8)20/h3-7,18,20H,2H2,1H3,(H,16,17,21)/b10-6?,15-7+
InChIKeyWSSNEXFBABJGLV-XIXPUZNTSA-N
XLogP1.10
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]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

methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
CID 172927227
methyl (2E)-2-[(2Z)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925681
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[[2-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603
methyl (2E)-2-[(2Z)-2-[(2-bromo-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924548
methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate
CID 172925631
methyl (2E)-2-[(2Z)-2-[(3-chloro-2-hydroxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926268
2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
CID 172927218
methyl (2E)-2-[(2Z)-2-[[2-[(dipropylamino)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925017
methyl (2E)-2-[(2Z)-2-(1-benzofuran-4-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135841752) is ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOC(=O)C=C1S/C(=N/N=C/c2cccc(O)c2O)NC1=O.
What is the InChIKey of ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is WSSNEXFBABJGLV-XIXPUZNTSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-2-22-11(19)6-10-13(21)16-14(23-10)17-15-7-8-4-3-5-9(18)12(8)20/h3-7,18,20H,2H2,1H3,(H,16,17,21)/b10-6?,15-7+.
What are the key properties of ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 335.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135841752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).