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

C17H12ClFN2OS2 — CID 5373320

IUPAC(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CNc1ccccc1Cl
InChIInChI=1S/C17H12ClFN2OS2/c18-13-3-1-2-4-14(13)20-10-21-16(22)15(24-17(21)23)9-11-5-7-12(19)8-6-11/h1-9,20H,10H2/b15-9+
InChIKeyQITXCFADGVIDIY-OQLLNIDSSA-N
MW378.88 g/mol
LogP4.75
Rot. Bonds4

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

(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5373320) has the molecular formula C17H12ClFN2OS2 and a molecular weight of 378.88 g/mol. Its IUPAC name is (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5373320
Molecular FormulaC17H12ClFN2OS2
Molecular Weight378.88 g/mol
Exact Mass378.01
IUPAC Name(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CNc1ccccc1Cl
InChIInChI=1S/C17H12ClFN2OS2/c18-13-3-1-2-4-14(13)20-10-21-16(22)15(24-17(21)23)9-11-5-7-12(19)8-6-11/h1-9,20H,10H2/b15-9+
InChIKeyQITXCFADGVIDIY-OQLLNIDSSA-N
XLogP4.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.75
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

(5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354611
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6064713
5-[(3,4-dichlorophenyl)methylidene]-3-[(2-ethoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5112247
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46502410
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
(5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132797142
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072624
(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6263415
N-(4-fluorophenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629098
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 16629090
2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1382675

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5373320) is (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CNc1ccccc1Cl.
What is the InChIKey of (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QITXCFADGVIDIY-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H12ClFN2OS2/c18-13-3-1-2-4-14(13)20-10-21-16(22)15(24-17(21)23)9-11-5-7-12(19)8-6-11/h1-9,20H,10H2/b15-9+.
What are the key properties of (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 378.88 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5373320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).