(4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one

C17H20N2OS2 — CID 1480714

IUPAC(4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one
SMILESCC(C)CN1CCCc2cc(/C=C3/NC(=S)SC3=O)ccc21
InChIInChI=1S/C17H20N2OS2/c1-11(2)10-19-7-3-4-13-8-12(5-6-15(13)19)9-14-16(20)22-17(21)18-14/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)/b14-9+
InChIKeyPBGJPGVIXNLPTD-NTEUORMPSA-N
MW332.49 g/mol
LogP3.58
Rot. Bonds3

About (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one

(4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one (PubChem CID 1480714) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one.

Molecular Properties

Compound Name(4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one
PubChem CID1480714
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name(4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one
SMILESCC(C)CN1CCCc2cc(/C=C3/NC(=S)SC3=O)ccc21
InChIInChI=1S/C17H20N2OS2/c1-11(2)10-19-7-3-4-13-8-12(5-6-15(13)19)9-14-16(20)22-17(21)18-14/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)/b14-9+
InChIKeyPBGJPGVIXNLPTD-NTEUORMPSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one?
The IUPAC name of (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one (CID 1480714) is (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one.
What is the SMILES notation for (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one?
The canonical SMILES for (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one is CC(C)CN1CCCc2cc(/C=C3/NC(=S)SC3=O)ccc21.
What is the InChIKey of (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one?
The InChIKey is PBGJPGVIXNLPTD-NTEUORMPSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-11(2)10-19-7-3-4-13-8-12(5-6-15(13)19)9-14-16(20)22-17(21)18-14/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)/b14-9+.
What are the key properties of (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one?
(4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one has a molecular weight of 332.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one is sourced from PubChem (CID 1480714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).