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

C17H10ClN2O3S- — CID 135759535

IUPAC3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESO=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccc(C(=O)[O-])c1
InChIInChI=1S/C17H11ClN2O3S/c18-12-6-1-2-7-13(12)19-17-20-15(21)14(24-17)9-10-4-3-5-11(8-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/p-1/b14-9+
InChIKeyYDLJPHPKRGHXSO-NTEUORMPSA-M
MW357.80 g/mol
LogP2.60
Rot. Bonds3

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

3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 135759535) has the molecular formula C17H10ClN2O3S- and a molecular weight of 357.80 g/mol. Its IUPAC name is 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Name3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID135759535
Molecular FormulaC17H10ClN2O3S-
Molecular Weight357.80 g/mol
Exact Mass357.01
IUPAC Name3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESO=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccc(C(=O)[O-])c1
InChIInChI=1S/C17H11ClN2O3S/c18-12-6-1-2-7-13(12)19-17-20-15(21)14(24-17)9-10-4-3-5-11(8-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/p-1/b14-9+
InChIKeyYDLJPHPKRGHXSO-NTEUORMPSA-M
XLogP2.60
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.60
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'}

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Related Compounds

2-(2-chlorophenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135531809
(5Z)-2-(2-chlorophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171983322
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135745028
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135628013
(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
(5E)-2-(2-chlorophenyl)imino-5-[(3-fluoro-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135745031
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105
(5E)-2-(2-chlorophenyl)imino-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135628758
N-[4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 135536220
2-(2-chlorophenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481279

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 135759535) is 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is YDLJPHPKRGHXSO-NTEUORMPSA-M. The full InChI is InChI=1S/C17H11ClN2O3S/c18-12-6-1-2-7-13(12)19-17-20-15(21)14(24-17)9-10-4-3-5-11(8-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/p-1/b14-9+.
What are the key properties of 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 357.80 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 135759535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).