4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C17H10FNO3S2 — CID 2582816

IUPAC4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C17H10FNO3S2/c18-12-3-1-2-4-13(12)19-15(20)14(24-17(19)23)9-10-5-7-11(8-6-10)16(21)22/h1-9H,(H,21,22)/b14-9+
InChIKeyQTXNFWOBONZVGT-NTEUORMPSA-N
MW359.40 g/mol
LogP3.93
Rot. Bonds3

About 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 2582816) has the molecular formula C17H10FNO3S2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID2582816
Molecular FormulaC17H10FNO3S2
Molecular Weight359.40 g/mol
Exact Mass359.01
IUPAC Name4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C17H10FNO3S2/c18-12-3-1-2-4-13(12)19-15(20)14(24-17(19)23)9-10-5-7-11(8-6-10)16(21)22/h1-9H,(H,21,22)/b14-9+
InChIKeyQTXNFWOBONZVGT-NTEUORMPSA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.93
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 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-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

3-(2-fluorophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327356
3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3990116
4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 17027475
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528304
3-(2-fluorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3887838
(5Z)-5-benzylidene-3-(2-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 18840149
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409478
5-cinnamylidene-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1329065
(5Z)-3-(2-fluorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417314
(5Z)-3-(2-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1414587
(5Z)-5-[(4-acetylphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91901837

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 2582816) is 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is QTXNFWOBONZVGT-NTEUORMPSA-N. The full InChI is InChI=1S/C17H10FNO3S2/c18-12-3-1-2-4-13(12)19-15(20)14(24-17(19)23)9-10-5-7-11(8-6-10)16(21)22/h1-9H,(H,21,22)/b14-9+.
What are the key properties of 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 359.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2582816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).