(5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H18N2OS2 — CID 2179475

IUPAC(5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1/C(=C2/SC(=S)N(CC)C2=O)C=Cc2ccccc21
InChIInChI=1S/C17H18N2OS2/c1-3-11-19-13-8-6-5-7-12(13)9-10-14(19)15-16(20)18(4-2)17(21)22-15/h5-10H,3-4,11H2,1-2H3/b15-14+
InChIKeyJFCBOYPTHCVHSN-CCEZHUSRSA-N
MW330.48 g/mol
LogP4.02
Rot. Bonds3

About (5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2179475) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2179475
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name(5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1/C(=C2/SC(=S)N(CC)C2=O)C=Cc2ccccc21
InChIInChI=1S/C17H18N2OS2/c1-3-11-19-13-8-6-5-7-12(13)9-10-14(19)15-16(20)18(4-2)17(21)22-15/h5-10H,3-4,11H2,1-2H3/b15-14+
InChIKeyJFCBOYPTHCVHSN-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)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2179475) is (5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1/C(=C2/SC(=S)N(CC)C2=O)C=Cc2ccccc21.
What is the InChIKey of (5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JFCBOYPTHCVHSN-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-3-11-19-13-8-6-5-7-12(13)9-10-14(19)15-16(20)18(4-2)17(21)22-15/h5-10H,3-4,11H2,1-2H3/b15-14+.
What are the key properties of (5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-(1-propylquinolin-2-ylidene)-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)-3-ethyl-5-(1-propylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2179475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).