3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid

C19H14ClNO3S2 — CID 18841322

IUPAC3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
SMILESC/C(=C1/SC(=S)N(c2cc(C(=O)O)ccc2C)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO3S2/c1-10-3-4-13(18(23)24)9-15(10)21-17(22)16(26-19(21)25)11(2)12-5-7-14(20)8-6-12/h3-9H,1-2H3,(H,23,24)/b16-11-
InChIKeyXNLASEMKBWTFKV-WJDWOHSUSA-N
MW403.91 g/mol
LogP5.14
Rot. Bonds3

About 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid

3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (PubChem CID 18841322) has the molecular formula C19H14ClNO3S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
PubChem CID18841322
Molecular FormulaC19H14ClNO3S2
Molecular Weight403.91 g/mol
Exact Mass403.01
IUPAC Name3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
SMILESC/C(=C1/SC(=S)N(c2cc(C(=O)O)ccc2C)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO3S2/c1-10-3-4-13(18(23)24)9-15(10)21-17(22)16(26-19(21)25)11(2)12-5-7-14(20)8-6-12/h3-9H,1-2H3,(H,23,24)/b16-11-
InChIKeyXNLASEMKBWTFKV-WJDWOHSUSA-N
XLogP5.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (CID 18841322) is 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is C/C(=C1/SC(=S)N(c2cc(C(=O)O)ccc2C)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The InChIKey is XNLASEMKBWTFKV-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14ClNO3S2/c1-10-3-4-13(18(23)24)9-15(10)21-17(22)16(26-19(21)25)11(2)12-5-7-14(20)8-6-12/h3-9H,1-2H3,(H,23,24)/b16-11-.
What are the key properties of 3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
3-[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid has a molecular weight of 403.91 g/mol, XLogP of 5.14, 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]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 18841322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).