(5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H22N2OS2 — CID 88989242

IUPAC(5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2\SC(=S)N(CN3CCCCC3)C2=O)cc1
InChIInChI=1S/C18H22N2OS2/c1-2-14-6-8-15(9-7-14)12-16-17(21)20(18(22)23-16)13-19-10-4-3-5-11-19/h6-9,12H,2-5,10-11,13H2,1H3/b16-12-
InChIKeyXBSWYZBWQJVAEQ-VBKFSLOCSA-N
MW346.52 g/mol
LogP3.89
Rot. Bonds4

About (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88989242) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID88989242
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name(5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2\SC(=S)N(CN3CCCCC3)C2=O)cc1
InChIInChI=1S/C18H22N2OS2/c1-2-14-6-8-15(9-7-14)12-16-17(21)20(18(22)23-16)13-19-10-4-3-5-11-19/h6-9,12H,2-5,10-11,13H2,1H3/b16-12-
InChIKeyXBSWYZBWQJVAEQ-VBKFSLOCSA-N
XLogP3.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88989242) is (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(/C=C2\SC(=S)N(CN3CCCCC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XBSWYZBWQJVAEQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-2-14-6-8-15(9-7-14)12-16-17(21)20(18(22)23-16)13-19-10-4-3-5-11-19/h6-9,12H,2-5,10-11,13H2,1H3/b16-12-.
What are the key properties of (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 346.52 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88989242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).