(5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H18N2OS2 — CID 3124665

IUPAC(5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S
InChIInChI=1S/C17H18N2OS2/c1-3-11-19-16(20)15(22-17(19)21)14-10-9-12-7-5-6-8-13(12)18(14)4-2/h5-10H,3-4,11H2,1-2H3/b15-14+
InChIKeyHTUJYEJCFSALEG-CCEZHUSRSA-N
MW330.48 g/mol
LogP4.02
Rot. Bonds3

About (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3124665) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3124665
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name(5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S
InChIInChI=1S/C17H18N2OS2/c1-3-11-19-16(20)15(22-17(19)21)14-10-9-12-7-5-6-8-13(12)18(14)4-2/h5-10H,3-4,11H2,1-2H3/b15-14+
InChIKeyHTUJYEJCFSALEG-CCEZHUSRSA-N
XLogP4.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_J(3)', '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-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3124665) is (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S.
What is the InChIKey of (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HTUJYEJCFSALEG-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-3-11-19-16(20)15(22-17(19)21)14-10-9-12-7-5-6-8-13(12)18(14)4-2/h5-10H,3-4,11H2,1-2H3/b15-14+.
What are the key properties of (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 330.48 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1-ethylquinolin-2-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3124665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).