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

C18H13ClN2O3S — CID 6975038

IUPAC3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C18H13ClN2O3S/c1-21-16(22)15(9-11-5-7-13(19)8-6-11)25-18(21)20-14-4-2-3-12(10-14)17(23)24/h2-10H,1H3,(H,23,24)/b15-9-,20-18+
InChIKeyJMTPMAALMKCZGK-LBVWADOBSA-N
MW372.83 g/mol
LogP4.27
Rot. Bonds3

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

3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6975038) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID6975038
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C18H13ClN2O3S/c1-21-16(22)15(9-11-5-7-13(19)8-6-11)25-18(21)20-14-4-2-3-12(10-14)17(23)24/h2-10H,1H3,(H,23,24)/b15-9-,20-18+
InChIKeyJMTPMAALMKCZGK-LBVWADOBSA-N
XLogP4.27
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.27
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 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6975038) is 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is JMTPMAALMKCZGK-LBVWADOBSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-21-16(22)15(9-11-5-7-13(19)8-6-11)25-18(21)20-14-4-2-3-12(10-14)17(23)24/h2-10H,1H3,(H,23,24)/b15-9-,20-18+.
What are the key properties of 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 372.83 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6975038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).