4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H11F3N2O3S2 — CID 162610680

IUPAC4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIInChI=1S/C18H11F3N2O3S2/c19-18(20,21)14-6-3-11(8-22-14)9-23-15(24)13(28-17(23)27)7-10-1-4-12(5-2-10)16(25)26/h1-8H,9H2,(H,25,26)/b13-7-
InChIKeyAAAOIQIMPWWJCS-QPEQYQDCSA-N
MW424.43 g/mol
LogP4.20
Rot. Bonds4

About 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 162610680) has the molecular formula C18H11F3N2O3S2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID162610680
Molecular FormulaC18H11F3N2O3S2
Molecular Weight424.43 g/mol
Exact Mass424.02
IUPAC Name4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIInChI=1S/C18H11F3N2O3S2/c19-18(20,21)14-6-3-11(8-22-14)9-23-15(24)13(28-17(23)27)7-10-1-4-12(5-2-10)16(25)26/h1-8H,9H2,(H,25,26)/b13-7-
InChIKeyAAAOIQIMPWWJCS-QPEQYQDCSA-N
XLogP4.20
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one
CID 162610684
4-[(Z)-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 174283042
4-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527906
4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 119054003
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
CID 162610711
4-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6136620
4-[[2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629247
(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 162610654
4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409478
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid
CID 158014529
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 162610680) is 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(C(F)(F)F)nc3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is AAAOIQIMPWWJCS-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H11F3N2O3S2/c19-18(20,21)14-6-3-11(8-22-14)9-23-15(24)13(28-17(23)27)7-10-1-4-12(5-2-10)16(25)26/h1-8H,9H2,(H,25,26)/b13-7-.
What are the key properties of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 424.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 162610680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).