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

C17H9ClFNO3S2 — CID 17027475

IUPAC4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C17H9ClFNO3S2/c18-12-8-11(5-6-13(12)19)20-15(21)14(25-17(20)24)7-9-1-3-10(4-2-9)16(22)23/h1-8H,(H,22,23)/b14-7+
InChIKeyKKHIJILFKMERGQ-VGOFMYFVSA-N
MW393.85 g/mol
LogP4.58
Rot. Bonds3

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

4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 17027475) has the molecular formula C17H9ClFNO3S2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID17027475
Molecular FormulaC17H9ClFNO3S2
Molecular Weight393.85 g/mol
Exact Mass392.97
IUPAC Name4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C17H9ClFNO3S2/c18-12-8-11(5-6-13(12)19)20-15(21)14(25-17(20)24)7-9-1-3-10(4-2-9)16(22)23/h1-8H,(H,22,23)/b14-7+
InChIKeyKKHIJILFKMERGQ-VGOFMYFVSA-N
XLogP4.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.58
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'}

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Related Compounds

4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207673
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527898
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188532
3-(3-chloro-4-fluorophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4908704
(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739926
(5Z)-5-[(4-acetylphenyl)methylidene]-3-(4-fluoro-3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58248409
(5E)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352409
4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 2582816
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126186800
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205
(5E)-3-(3-chloro-4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293311
3-(3,5-dichlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3448535

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 17027475) is 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is KKHIJILFKMERGQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H9ClFNO3S2/c18-12-8-11(5-6-13(12)19)20-15(21)14(25-17(20)24)7-9-1-3-10(4-2-9)16(22)23/h1-8H,(H,22,23)/b14-7+.
What are the key properties of 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 393.85 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 17027475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).