3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate

C17H11N2O3S- — CID 135723087

IUPAC3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1N/C(=N/c2ccccc2)S/C1=C/c1cccc(C(=O)[O-])c1
InChIInChI=1S/C17H12N2O3S/c20-15-14(10-11-5-4-6-12(9-11)16(21)22)23-17(19-15)18-13-7-2-1-3-8-13/h1-10H,(H,21,22)(H,18,19,20)/p-1/b14-10+
InChIKeyNNVAOVDCHOUXNN-GXDHUFHOSA-M
MW323.35 g/mol
LogP1.94
Rot. Bonds3

About 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate

3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 135723087) has the molecular formula C17H11N2O3S- and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Name3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID135723087
Molecular FormulaC17H11N2O3S-
Molecular Weight323.35 g/mol
Exact Mass323.05
IUPAC Name3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1N/C(=N/c2ccccc2)S/C1=C/c1cccc(C(=O)[O-])c1
InChIInChI=1S/C17H12N2O3S/c20-15-14(10-11-5-4-6-12(9-11)16(21)22)23-17(19-15)18-13-7-2-1-3-8-13/h1-10H,(H,21,22)(H,18,19,20)/p-1/b14-10+
InChIKeyNNVAOVDCHOUXNN-GXDHUFHOSA-M
XLogP1.94
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate 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

4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135759535
2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135718421
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135766173
5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135482537
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
(5E)-5-benzylidene-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063495
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 135456909
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834610

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 135723087) is 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate is O=C1N/C(=N/c2ccccc2)S/C1=C/c1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is NNVAOVDCHOUXNN-GXDHUFHOSA-M. The full InChI is InChI=1S/C17H12N2O3S/c20-15-14(10-11-5-4-6-12(9-11)16(21)22)23-17(19-15)18-13-7-2-1-3-8-13/h1-10H,(H,21,22)(H,18,19,20)/p-1/b14-10+.
What are the key properties of 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 323.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 135723087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).