(5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C15H14N2OS2 — CID 17388531

IUPAC(5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C=Cc2ccc(C)cc2/C1=C1\SC(=S)NC1=O
InChIInChI=1S/C15H14N2OS2/c1-3-17-7-6-10-5-4-9(2)8-11(10)12(17)13-14(18)16-15(19)20-13/h4-8H,3H2,1-2H3,(H,16,18,19)/b13-12+
InChIKeySWEDOSHAXWCQMX-OUKQBFOZSA-N
MW302.42 g/mol
LogP3.12
Rot. Bonds1

About (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17388531) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID17388531
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name(5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C=Cc2ccc(C)cc2/C1=C1\SC(=S)NC1=O
InChIInChI=1S/C15H14N2OS2/c1-3-17-7-6-10-5-4-9(2)8-11(10)12(17)13-14(18)16-15(19)20-13/h4-8H,3H2,1-2H3,(H,16,18,19)/b13-12+
InChIKeySWEDOSHAXWCQMX-OUKQBFOZSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17388531) is (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C=Cc2ccc(C)cc2/C1=C1\SC(=S)NC1=O.
What is the InChIKey of (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SWEDOSHAXWCQMX-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-3-17-7-6-10-5-4-9(2)8-11(10)12(17)13-14(18)16-15(19)20-13/h4-8H,3H2,1-2H3,(H,16,18,19)/b13-12+.
What are the key properties of (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 302.42 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2-ethyl-7-methylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17388531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).