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

C19H17N3O3S — CID 135834848

IUPACmethyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C1\NC(=O)/C(=C(\C)c2cccc(N)c2)S1
InChIInChI=1S/C19H17N3O3S/c1-11(12-6-5-7-13(20)10-12)16-17(23)22-19(26-16)21-15-9-4-3-8-14(15)18(24)25-2/h3-10H,20H2,1-2H3,(H,21,22,23)/b16-11-
InChIKeyMFGUWMKVQXUNCI-WJDWOHSUSA-N
MW367.43 g/mol
LogP3.34
Rot. Bonds3

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

methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135834848) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135834848
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C1\NC(=O)/C(=C(\C)c2cccc(N)c2)S1
InChIInChI=1S/C19H17N3O3S/c1-11(12-6-5-7-13(20)10-12)16-17(23)22-19(26-16)21-15-9-4-3-8-14(15)18(24)25-2/h3-10H,20H2,1-2H3,(H,21,22,23)/b16-11-
InChIKeyMFGUWMKVQXUNCI-WJDWOHSUSA-N
XLogP3.34
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834842
5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834650
methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834801
methyl 2-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834802
N-[4-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135834678
methyl 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834762
(5Z)-5-[1-(4-aminophenyl)ethylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135834918
methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135834508
methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834766
methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834827
2-phenylimino-5-[1-(3-pyrrol-1-ylphenyl)ethylidene]-1,3-thiazolidin-4-one
CID 141166606
methyl 2-[[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135834848) is methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccccc1/N=C1\NC(=O)/C(=C(\C)c2cccc(N)c2)S1.
What is the InChIKey of methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is MFGUWMKVQXUNCI-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-11(12-6-5-7-13(20)10-12)16-17(23)22-19(26-16)21-15-9-4-3-8-14(15)18(24)25-2/h3-10H,20H2,1-2H3,(H,21,22,23)/b16-11-.
What are the key properties of methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 367.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135834848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).