ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate

C18H15N3O6S — CID 172926879

IUPACethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)ccc2o1
InChIInChI=1S/C18H15N3O6S/c1-3-26-17(24)13-7-11-6-10(4-5-12(11)27-13)9-19-21-18-20-16(23)14(28-18)8-15(22)25-2/h4-9H,3H2,1-2H3,(H,20,21,23)/b14-8+,19-9?
InChIKeyKTTHGYSUGQTOGK-RPAQRIPZSA-N
MW401.40 g/mol
LogP2.22
Rot. Bonds5

About ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate

ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate (PubChem CID 172926879) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
PubChem CID172926879
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Nameethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)ccc2o1
InChIInChI=1S/C18H15N3O6S/c1-3-26-17(24)13-7-11-6-10(4-5-12(11)27-13)9-19-21-18-20-16(23)14(28-18)8-15(22)25-2/h4-9H,3H2,1-2H3,(H,20,21,23)/b14-8+,19-9?
InChIKeyKTTHGYSUGQTOGK-RPAQRIPZSA-N
XLogP2.22
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate 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 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate
CID 172927057
methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926733
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925513
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924390
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate
CID 172924454
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] propanoate
CID 172926134
methyl (2E)-2-[(2Z)-2-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925356
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
methyl (2E)-2-[(2Z)-2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926557
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate (CID 172926879) is ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)ccc2o1.
What is the InChIKey of ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is KTTHGYSUGQTOGK-RPAQRIPZSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-3-26-17(24)13-7-11-6-10(4-5-12(11)27-13)9-19-21-18-20-16(23)14(28-18)8-15(22)25-2/h4-9H,3H2,1-2H3,(H,20,21,23)/b14-8+,19-9?.
What are the key properties of ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 401.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 172926879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).