(5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H9ClFNO2S2 — CID 5372459

IUPAC(5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2F)SC(=S)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H9ClFNO2S2/c18-12-7-3-2-6-11(12)15(21)20-16(22)14(24-17(20)23)9-10-5-1-4-8-13(10)19/h1-9H/b14-9+
InChIKeyKUFFYOXXHMLCKU-NTEUORMPSA-N
MW377.85 g/mol
LogP4.52
Rot. Bonds2

About (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5372459) has the molecular formula C17H9ClFNO2S2 and a molecular weight of 377.85 g/mol. Its IUPAC name is (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5372459
Molecular FormulaC17H9ClFNO2S2
Molecular Weight377.85 g/mol
Exact Mass376.97
IUPAC Name(5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2F)SC(=S)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H9ClFNO2S2/c18-12-7-3-2-6-11(12)15(21)20-16(22)14(24-17(20)23)9-10-5-1-4-8-13(10)19/h1-9H/b14-9+
InChIKeyKUFFYOXXHMLCKU-NTEUORMPSA-N
XLogP4.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3641803
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 4737506
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4227729
3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200311
(2S)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 7264994
3-(4-acetylphenyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514944
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081193
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-hydroxybenzohydrazide
CID 4757308
N-(4-chlorophenyl)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631404
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5372459) is (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2F)SC(=S)N1C(=O)c1ccccc1Cl.
What is the InChIKey of (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KUFFYOXXHMLCKU-NTEUORMPSA-N. The full InChI is InChI=1S/C17H9ClFNO2S2/c18-12-7-3-2-6-11(12)15(21)20-16(22)14(24-17(20)23)9-10-5-1-4-8-13(10)19/h1-9H/b14-9+.
What are the key properties of (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 377.85 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-chlorobenzoyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5372459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).