4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C17H11ClN2O3S — CID 135628013

IUPAC4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11ClN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9+
InChIKeyMNQYLWQWAPUXHF-NTEUORMPSA-N
MW358.81 g/mol
LogP3.93
Rot. Bonds3

About 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135628013) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135628013
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC Name4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11ClN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9+
InChIKeyMNQYLWQWAPUXHF-NTEUORMPSA-N
XLogP3.93
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 135536220
4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135955260
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135523034
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135745028
2-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135698846
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135442979
3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135759535
2-(2-chlorophenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135531809
4-[[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137077241
(5Z)-2-(2-chlorophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171983322
(5Z)-2-(2-chlorophenyl)imino-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490668
(5Z)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrosophenyl)methylidene]-1,3-thiazolidin-4-one
CID 143537188

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135628013) is 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is MNQYLWQWAPUXHF-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9+.
What are the key properties of 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 358.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135628013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).