4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate

C17H22N2O2S2 — CID 1385833

IUPAC4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=Cc2ccc([O-])cc2)SC1=S
InChIInChI=1S/C17H22N2O2S2/c1-3-18(4-2)10-5-11-19-16(21)15(23-17(19)22)12-13-6-8-14(20)9-7-13/h6-9,12,20H,3-5,10-11H2,1-2H3
InChIKeyURJZNQNSMSQOSX-UHFFFAOYSA-N
MW350.51 g/mol
LogP1.28
Rot. Bonds7

About 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate

4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate (PubChem CID 1385833) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate.

Molecular Properties

Compound Name4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
PubChem CID1385833
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=Cc2ccc([O-])cc2)SC1=S
InChIInChI=1S/C17H22N2O2S2/c1-3-18(4-2)10-5-11-19-16(21)15(23-17(19)22)12-13-6-8-14(20)9-7-13/h6-9,12,20H,3-5,10-11H2,1-2H3
InChIKeyURJZNQNSMSQOSX-UHFFFAOYSA-N
XLogP1.28
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 51.28
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'}

Analyze 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium
CID 7038448
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
3-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanal
CID 90793304
5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5067884

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?
The IUPAC name of 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate (CID 1385833) is 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate.
What is the SMILES notation for 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?
The canonical SMILES for 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate is CC[NH+](CC)CCCN1C(=O)C(=Cc2ccc([O-])cc2)SC1=S.
What is the InChIKey of 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?
The InChIKey is URJZNQNSMSQOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-3-18(4-2)10-5-11-19-16(21)15(23-17(19)22)12-13-6-8-14(20)9-7-13/h6-9,12,20H,3-5,10-11H2,1-2H3.
What are the key properties of 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?
4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate has a molecular weight of 350.51 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(diethylazaniumyl)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate is sourced from PubChem (CID 1385833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).