5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H20ClN2OS2+ — CID 5076331

IUPAC5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CC[NH+](CN2C(=O)C(=Cc3ccccc3Cl)SC2=S)CC1
InChIInChI=1S/C17H19ClN2OS2/c1-12-6-8-19(9-7-12)11-20-16(21)15(23-17(20)22)10-13-4-2-3-5-14(13)18/h2-5,10,12H,6-9,11H2,1H3/p+1
InChIKeyWROZKTSLRXBROY-UHFFFAOYSA-O
MW367.95 g/mol
LogP2.81
Rot. Bonds3

About 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5076331) has the molecular formula C17H20ClN2OS2+ and a molecular weight of 367.95 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5076331
Molecular FormulaC17H20ClN2OS2+
Molecular Weight367.95 g/mol
Exact Mass367.07
IUPAC Name5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CC[NH+](CN2C(=O)C(=Cc3ccccc3Cl)SC2=S)CC1
InChIInChI=1S/C17H19ClN2OS2/c1-12-6-8-19(9-7-12)11-20-16(21)15(23-17(20)22)10-13-4-2-3-5-14(13)18/h2-5,10,12H,6-9,11H2,1H3/p+1
InChIKeyWROZKTSLRXBROY-UHFFFAOYSA-O
XLogP2.81
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244231
(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409281
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4514980
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132126
2-methylpropyl 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182301
5-[(2-chlorophenyl)methylidene]-3-[4-[4-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3919348
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262951
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1373063
5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3409846
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46502410
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5076331) is 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CC[NH+](CN2C(=O)C(=Cc3ccccc3Cl)SC2=S)CC1.
What is the InChIKey of 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WROZKTSLRXBROY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN2OS2/c1-12-6-8-19(9-7-12)11-20-16(21)15(23-17(20)22)10-13-4-2-3-5-14(13)18/h2-5,10,12H,6-9,11H2,1H3/p+1.
What are the key properties of 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 367.95 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5076331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).