2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium

C17H25N3O3S3 — CID 91872257

IUPAC2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.CCN1CCS/C1=C\C=C1\SC(=S)N(CC(=O)[O-])C1=O
InChIInChI=1S/C12H14N2O3S3.C5H11N/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8;1-2-4-6-5-3-1/h3-4H,2,5-7H2,1H3,(H,15,16);6H,1-5H2/b8-3+,9-4-;
InChIKeyNBFMXDWENBDWEP-XUFAXXPRSA-N
MW415.61 g/mol
LogP0.12
Rot. Bonds4

About 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium

2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium (PubChem CID 91872257) has the molecular formula C17H25N3O3S3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium.

Molecular Properties

Compound Name2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium
PubChem CID91872257
Molecular FormulaC17H25N3O3S3
Molecular Weight415.61 g/mol
Exact Mass415.11
IUPAC Name2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.CCN1CCS/C1=C\C=C1\SC(=S)N(CC(=O)[O-])C1=O
InChIInChI=1S/C12H14N2O3S3.C5H11N/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8;1-2-4-6-5-3-1/h3-4H,2,5-7H2,1H3,(H,15,16);6H,1-5H2/b8-3+,9-4-;
InChIKeyNBFMXDWENBDWEP-XUFAXXPRSA-N
XLogP0.12
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 50.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium?
The IUPAC name of 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium (CID 91872257) is 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium.
What is the SMILES notation for 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium?
The canonical SMILES for 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium is C1CC[NH2+]CC1.CCN1CCS/C1=C\C=C1\SC(=S)N(CC(=O)[O-])C1=O.
What is the InChIKey of 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium?
The InChIKey is NBFMXDWENBDWEP-XUFAXXPRSA-N. The full InChI is InChI=1S/C12H14N2O3S3.C5H11N/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8;1-2-4-6-5-3-1/h3-4H,2,5-7H2,1H3,(H,15,16);6H,1-5H2/b8-3+,9-4-;.
What are the key properties of 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium?
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium has a molecular weight of 415.61 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;piperidin-1-ium is sourced from PubChem (CID 91872257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).