5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H25N3O3S2 — CID 29104980

IUPAC5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=CN2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S
InChIInChI=1S/C20H25N3O3S2/c1-14(2)10-23-19(24)18(28-20(23)27)12-22-7-5-21(6-8-22)11-15-3-4-16-17(9-15)26-13-25-16/h3-4,9,12,14H,5-8,10-11,13H2,1-2H3
InChIKeyCLVCRHPFKAICSM-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.89
Rot. Bonds5

About 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 29104980) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID29104980
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=CN2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S
InChIInChI=1S/C20H25N3O3S2/c1-14(2)10-23-19(24)18(28-20(23)27)12-22-7-5-21(6-8-22)11-15-3-4-16-17(9-15)26-13-25-16/h3-4,9,12,14H,5-8,10-11,13H2,1-2H3
InChIKeyCLVCRHPFKAICSM-UHFFFAOYSA-N
XLogP2.89
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922633
3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3664698
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317934
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 23429204
5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4628206
3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3343374
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27303675
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143654881
2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione
CID 171616659
(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 45125210
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 29104980) is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=CN2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CLVCRHPFKAICSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-14(2)10-23-19(24)18(28-20(23)27)12-22-7-5-21(6-8-22)11-15-3-4-16-17(9-15)26-13-25-16/h3-4,9,12,14H,5-8,10-11,13H2,1-2H3.
What are the key properties of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 419.57 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 29104980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).