(5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N2OS2 — CID 6448367

IUPAC(5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CN1CCCCC1
InChIInChI=1S/C18H20N2OS2/c21-17-16(11-7-10-15-8-3-1-4-9-15)23-18(22)20(17)14-19-12-5-2-6-13-19/h1,3-4,7-11H,2,5-6,12-14H2/b10-7+,16-11+
InChIKeyAXBDMBZRUSMZLZ-RWZRJOGJSA-N
MW344.50 g/mol
LogP3.89
Rot. Bonds4

About (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6448367) has the molecular formula C18H20N2OS2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6448367
Molecular FormulaC18H20N2OS2
Molecular Weight344.50 g/mol
Exact Mass344.10
IUPAC Name(5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CN1CCCCC1
InChIInChI=1S/C18H20N2OS2/c21-17-16(11-7-10-15-8-3-1-4-9-15)23-18(22)20(17)14-19-12-5-2-6-13-19/h1,3-4,7-11H,2,5-6,12-14H2/b10-7+,16-11+
InChIKeyAXBDMBZRUSMZLZ-RWZRJOGJSA-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 ≤ 500344.50
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 (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6448367) is (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CN1CCCCC1.
What is the InChIKey of (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AXBDMBZRUSMZLZ-RWZRJOGJSA-N. The full InChI is InChI=1S/C18H20N2OS2/c21-17-16(11-7-10-15-8-3-1-4-9-15)23-18(22)20(17)14-19-12-5-2-6-13-19/h1,3-4,7-11H,2,5-6,12-14H2/b10-7+,16-11+.
What are the key properties of (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 344.50 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 (5E)-5-[(E)-3-phenylprop-2-enylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6448367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).