ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate

C21H23N3O6S2 — CID 5350118

IUPACethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1
InChIInChI=1S/C21H23N3O6S2/c1-2-28-20(27)23-9-7-22(8-10-23)18(25)5-6-24-19(26)17(32-21(24)31)12-14-3-4-15-16(11-14)30-13-29-15/h3-4,11-12H,2,5-10,13H2,1H3/b17-12-
InChIKeyHWLYUGWQMRLSMZ-ATVHPVEESA-N
MW477.56 g/mol
LogP2.31
Rot. Bonds5

About ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 5350118) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
PubChem CID5350118
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Nameethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1
InChIInChI=1S/C21H23N3O6S2/c1-2-28-20(27)23-9-7-22(8-10-23)18(25)5-6-24-19(26)17(32-21(24)31)12-14-3-4-15-16(11-14)30-13-29-15/h3-4,11-12H,2,5-10,13H2,1H3/b17-12-
InChIKeyHWLYUGWQMRLSMZ-ATVHPVEESA-N
XLogP2.31
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559760
propyl 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 4758738
ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
CID 4759340
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)hexanamide
CID 4759364
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651
pentyl 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4759432
ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate
CID 4759114
N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1370588
N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 92914078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate (CID 5350118) is ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1.
What is the InChIKey of ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is HWLYUGWQMRLSMZ-ATVHPVEESA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-2-28-20(27)23-9-7-22(8-10-23)18(25)5-6-24-19(26)17(32-21(24)31)12-14-3-4-15-16(11-14)30-13-29-15/h3-4,11-12H,2,5-10,13H2,1H3/b17-12-.
What are the key properties of ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 5350118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).