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

C17H10Cl2N2O3S — CID 135948022

IUPAC2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccccc1C(=O)O
InChIInChI=1S/C17H10Cl2N2O3S/c18-10-5-6-13(12(19)8-10)20-17-21-15(22)14(25-17)7-9-3-1-2-4-11(9)16(23)24/h1-8H,(H,23,24)(H,20,21,22)/b14-7+
InChIKeyNLCFBWZGHAEABN-VGOFMYFVSA-N
MW393.25 g/mol
LogP4.58
Rot. Bonds3

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

2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135948022) has the molecular formula C17H10Cl2N2O3S and a molecular weight of 393.25 g/mol. Its IUPAC name is 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135948022
Molecular FormulaC17H10Cl2N2O3S
Molecular Weight393.25 g/mol
Exact Mass391.98
IUPAC Name2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccccc1C(=O)O
InChIInChI=1S/C17H10Cl2N2O3S/c18-10-5-6-13(12(19)8-10)20-17-21-15(22)14(25-17)7-9-3-1-2-4-11(9)16(23)24/h1-8H,(H,23,24)(H,20,21,22)/b14-7+
InChIKeyNLCFBWZGHAEABN-VGOFMYFVSA-N
XLogP4.58
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.58
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

2-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135698846
2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941558
2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135834515
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135602974
2-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135935138
(5Z)-2-(2-bromophenyl)imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135844599
(5Z)-2-(2-chlorophenyl)imino-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490668
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490686
(5E)-2-(2-chlorophenyl)imino-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135628758
2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135483014
2-(2-chlorophenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486647
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135535360

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135948022) is 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is NLCFBWZGHAEABN-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3S/c18-10-5-6-13(12(19)8-10)20-17-21-15(22)14(25-17)7-9-3-1-2-4-11(9)16(23)24/h1-8H,(H,23,24)(H,20,21,22)/b14-7+.
What are the key properties of 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 393.25 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135948022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).