ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate

C22H23N3O5S — CID 135786792

IUPACethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2S/C(=N/N=Cc3ccc(OC)c(OC)c3)NC2=O)cc1
InChIInChI=1S/C22H23N3O5S/c1-4-30-21(27)16-8-5-14(6-9-16)12-19-20(26)24-22(31-19)25-23-13-15-7-10-17(28-2)18(11-15)29-3/h5-11,13,19H,4,12H2,1-3H3,(H,24,25,26)
InChIKeyMTKCUEFBJCZHKC-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.04
Rot. Bonds8

About ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate

ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 135786792) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
PubChem CID135786792
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Nameethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2S/C(=N/N=Cc3ccc(OC)c(OC)c3)NC2=O)cc1
InChIInChI=1S/C22H23N3O5S/c1-4-30-21(27)16-8-5-14(6-9-16)12-19-20(26)24-22(31-19)25-23-13-15-7-10-17(28-2)18(11-15)29-3/h5-11,13,19H,4,12H2,1-3H3,(H,24,25,26)
InChIKeyMTKCUEFBJCZHKC-UHFFFAOYSA-N
XLogP3.04
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-[(4-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135747355
ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate
CID 136772062
(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135845562
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137223028
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137221785
(2E)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135711959
(2E,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136668808
5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135464733
(2Z)-5-[(4-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135932220
(2E)-2-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135712273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (CID 135786792) is ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is CCOC(=O)c1ccc(CC2S/C(=N/N=Cc3ccc(OC)c(OC)c3)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The InChIKey is MTKCUEFBJCZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-4-30-21(27)16-8-5-14(6-9-16)12-19-20(26)24-22(31-19)25-23-13-15-7-10-17(28-2)18(11-15)29-3/h5-11,13,19H,4,12H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 441.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 135786792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).