[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium

C15H18ClN2OS2+ — CID 7038448

IUPAC[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium
SMILESCC[NH+](CC)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C15H17ClN2OS2/c1-3-17(4-2)10-18-14(19)13(21-15(18)20)9-11-5-7-12(16)8-6-11/h5-9H,3-4,10H2,1-2H3/p+1/b13-9-
InChIKeyGBJFVPWFKIWWCH-LCYFTJDESA-O
MW341.91 g/mol
LogP2.42
Rot. Bonds5

About [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium

[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium (PubChem CID 7038448) has the molecular formula C15H18ClN2OS2+ and a molecular weight of 341.91 g/mol. Its IUPAC name is [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium
PubChem CID7038448
Molecular FormulaC15H18ClN2OS2+
Molecular Weight341.91 g/mol
Exact Mass341.05
IUPAC Name[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium
SMILESCC[NH+](CC)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C15H17ClN2OS2/c1-3-17(4-2)10-18-14(19)13(21-15(18)20)9-11-5-7-12(16)8-6-11/h5-9H,3-4,10H2,1-2H3/p+1/b13-9-
InChIKeyGBJFVPWFKIWWCH-LCYFTJDESA-O
XLogP2.42
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 52.42
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-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2133150
(5E)-5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198674
5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904215
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 1385833
5-[(4-chlorophenyl)methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910118
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 2769863

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium?
The IUPAC name of [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium (CID 7038448) is [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium.
What is the SMILES notation for [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium?
The canonical SMILES for [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium is CC[NH+](CC)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S.
What is the InChIKey of [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium?
The InChIKey is GBJFVPWFKIWWCH-LCYFTJDESA-O. The full InChI is InChI=1S/C15H17ClN2OS2/c1-3-17(4-2)10-18-14(19)13(21-15(18)20)9-11-5-7-12(16)8-6-11/h5-9H,3-4,10H2,1-2H3/p+1/b13-9-.
What are the key properties of [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium?
[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium has a molecular weight of 341.91 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium is sourced from PubChem (CID 7038448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).