2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine

C17H25N3O3S3 — CID 20838926

IUPAC2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine
SMILESC1CCNCC1.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-FGZDIQTJSA-N
MW415.61 g/mol
LogP2.49
Rot. Bonds4

About 2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine

2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine (PubChem CID 20838926) has the molecular formula C17H25N3O3S3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine.

Molecular Properties

Compound Name2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine
PubChem CID20838926
Molecular FormulaC17H25N3O3S3
Molecular Weight415.61 g/mol
Exact Mass415.11
IUPAC Name2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine
SMILESC1CCNCC1.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-FGZDIQTJSA-N
XLogP2.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine?
The IUPAC name of 2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine (CID 20838926) is 2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine.
What is the SMILES notation for 2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine?
The canonical SMILES for 2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine is C1CCNCC1.CCN1CCS/C1=C/C=C1\SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine?
The InChIKey is NBFMXDWENBDWEP-FGZDIQTJSA-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-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine?
2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine has a molecular weight of 415.61 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine is sourced from PubChem (CID 20838926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).