2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium

C18H22ClN2O3S2+ — CID 5109883

IUPAC2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium
SMILESC[NH+](C)CCOC(=O)CCCN1C(=O)C(=Cc2ccccc2Cl)SC1=S
InChIInChI=1S/C18H21ClN2O3S2/c1-20(2)10-11-24-16(22)8-5-9-21-17(23)15(26-18(21)25)12-13-6-3-4-7-14(13)19/h3-4,6-7,12H,5,8-11H2,1-2H3/p+1
InChIKeyJWELNXGAOXAPMY-UHFFFAOYSA-O
MW413.97 g/mol
LogP2.01
Rot. Bonds8

About 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium

2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium (PubChem CID 5109883) has the molecular formula C18H22ClN2O3S2+ and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium
PubChem CID5109883
Molecular FormulaC18H22ClN2O3S2+
Molecular Weight413.97 g/mol
Exact Mass413.08
IUPAC Name2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium
SMILESC[NH+](C)CCOC(=O)CCCN1C(=O)C(=Cc2ccccc2Cl)SC1=S
InChIInChI=1S/C18H21ClN2O3S2/c1-20(2)10-11-24-16(22)8-5-9-21-17(23)15(26-18(21)25)12-13-6-3-4-7-14(13)19/h3-4,6-7,12H,5,8-11H2,1-2H3/p+1
InChIKeyJWELNXGAOXAPMY-UHFFFAOYSA-O
XLogP2.01
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]ethyl-dimethylazanium
CID 7658316
(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409281
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
N-butyl-4-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6205005
ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182940
propyl 4-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199483
2-methylpropyl 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182301
ethyl 4-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182403
propyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182392
propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199639
5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3409846
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 1346778

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium?
The IUPAC name of 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium (CID 5109883) is 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium.
What is the SMILES notation for 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium?
The canonical SMILES for 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium is C[NH+](C)CCOC(=O)CCCN1C(=O)C(=Cc2ccccc2Cl)SC1=S.
What is the InChIKey of 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium?
The InChIKey is JWELNXGAOXAPMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-20(2)10-11-24-16(22)8-5-9-21-17(23)15(26-18(21)25)12-13-6-3-4-7-14(13)19/h3-4,6-7,12H,5,8-11H2,1-2H3/p+1.
What are the key properties of 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium?
2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium has a molecular weight of 413.97 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium is sourced from PubChem (CID 5109883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).