methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C20H18N2O4S — CID 135834842

IUPACmethyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C1\NC(=O)/C(=C(\C)c2cccc(OC)c2)S1
InChIInChI=1S/C20H18N2O4S/c1-12(13-7-6-8-14(11-13)25-2)17-18(23)22-20(27-17)21-16-10-5-4-9-15(16)19(24)26-3/h4-11H,1-3H3,(H,21,22,23)/b17-12-
InChIKeyYTXUIGXNCSXQAG-ATVHPVEESA-N
MW382.44 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135834842) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135834842
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C1\NC(=O)/C(=C(\C)c2cccc(OC)c2)S1
InChIInChI=1S/C20H18N2O4S/c1-12(13-7-6-8-14(11-13)25-2)17-18(23)22-20(27-17)21-16-10-5-4-9-15(16)19(24)26-3/h4-11H,1-3H3,(H,21,22,23)/b17-12-
InChIKeyYTXUIGXNCSXQAG-ATVHPVEESA-N
XLogP3.76
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834848
N-[4-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135834678
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-(2,4-dimethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135834941
methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841263
methyl 2-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834802
methyl 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834762
(5Z)-2-(2-hydroxy-5-methylphenyl)imino-5-[1-(4-methoxyphenyl)ethylidene]-1,3-thiazolidin-4-one
CID 135834340
methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate
CID 10108693
2-[[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522742
methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834766
2-phenylimino-5-[1-(3-pyrrol-1-ylphenyl)ethylidene]-1,3-thiazolidin-4-one
CID 141166606
(5E)-2-(2-hydroxyphenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135478932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135834842) is methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccccc1/N=C1\NC(=O)/C(=C(\C)c2cccc(OC)c2)S1.
What is the InChIKey of methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is YTXUIGXNCSXQAG-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12(13-7-6-8-14(11-13)25-2)17-18(23)22-20(27-17)21-16-10-5-4-9-15(16)19(24)26-3/h4-11H,1-3H3,(H,21,22,23)/b17-12-.
What are the key properties of methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135834842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).