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

C19H15ClN2O3S — CID 18846278

IUPAC3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC/C(=C1/S/C(=N/c2cccc(C(=O)O)c2)N(C)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O3S/c1-11(12-6-8-14(20)9-7-12)16-17(23)22(2)19(26-16)21-15-5-3-4-13(10-15)18(24)25/h3-10H,1-2H3,(H,24,25)/b16-11-,21-19+
InChIKeyFNXWLJAXKJEONP-DDRRTAJHSA-N
MW386.86 g/mol
LogP4.66
Rot. Bonds3

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

3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846278) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846278
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC/C(=C1/S/C(=N/c2cccc(C(=O)O)c2)N(C)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O3S/c1-11(12-6-8-14(20)9-7-12)16-17(23)22(2)19(26-16)21-15-5-3-4-13(10-15)18(24)25/h3-10H,1-2H3,(H,24,25)/b16-11-,21-19+
InChIKeyFNXWLJAXKJEONP-DDRRTAJHSA-N
XLogP4.66
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.66
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-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846278) is 3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C/C(=C1/S/C(=N/c2cccc(C(=O)O)c2)N(C)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is FNXWLJAXKJEONP-DDRRTAJHSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-11(12-6-8-14(20)9-7-12)16-17(23)22(2)19(26-16)21-15-5-3-4-13(10-15)18(24)25/h3-10H,1-2H3,(H,24,25)/b16-11-,21-19+.
What are the key properties of 3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 386.86 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).