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

C18H17N3OS2 — CID 1420281

IUPAC(5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc2ccccc2nc1N1CCCCC1
InChIInChI=1S/C18H17N3OS2/c22-17-15(24-18(23)20-17)11-13-10-12-6-2-3-7-14(12)19-16(13)21-8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,20,22,23)/b15-11-
InChIKeyICAVJRLMNLXZFT-PTNGSMBKSA-N
MW355.49 g/mol
LogP3.71
Rot. Bonds2

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

(5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1420281) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1420281
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name(5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc2ccccc2nc1N1CCCCC1
InChIInChI=1S/C18H17N3OS2/c22-17-15(24-18(23)20-17)11-13-10-12-6-2-3-7-14(12)19-16(13)21-8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,20,22,23)/b15-11-
InChIKeyICAVJRLMNLXZFT-PTNGSMBKSA-N
XLogP3.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1420281) is (5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc2ccccc2nc1N1CCCCC1.
What is the InChIKey of (5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ICAVJRLMNLXZFT-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17N3OS2/c22-17-15(24-18(23)20-17)11-13-10-12-6-2-3-7-14(12)19-16(13)21-8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,20,22,23)/b15-11-.
What are the key properties of (5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 355.49 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1420281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).