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

C23H14Cl2N2O3S — CID 72661374

IUPAC4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H14Cl2N2O3S/c24-16-5-9-18(10-6-16)26-23-27(19-11-7-17(25)8-12-19)21(28)20(31-23)13-14-1-3-15(4-2-14)22(29)30/h1-13H,(H,29,30)/b20-13?,26-23-
InChIKeyMLMMMKRMMFFWIQ-ZCJPNEOBSA-N
MW469.35 g/mol
LogP6.50
Rot. Bonds4

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

4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 72661374) has the molecular formula C23H14Cl2N2O3S and a molecular weight of 469.35 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID72661374
Molecular FormulaC23H14Cl2N2O3S
Molecular Weight469.35 g/mol
Exact Mass468.01
IUPAC Name4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H14Cl2N2O3S/c24-16-5-9-18(10-6-16)26-23-27(19-11-7-17(25)8-12-19)21(28)20(31-23)13-14-1-3-15(4-2-14)22(29)30/h1-13H,(H,29,30)/b20-13?,26-23-
InChIKeyMLMMMKRMMFFWIQ-ZCJPNEOBSA-N
XLogP6.50
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 72661374) is 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccc(C=C2S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is MLMMMKRMMFFWIQ-ZCJPNEOBSA-N. The full InChI is InChI=1S/C23H14Cl2N2O3S/c24-16-5-9-18(10-6-16)26-23-27(19-11-7-17(25)8-12-19)21(28)20(31-23)13-14-1-3-15(4-2-14)22(29)30/h1-13H,(H,29,30)/b20-13?,26-23-.
What are the key properties of 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 469.35 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 72661374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).