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

C16H16N2OS2 — CID 6296867

IUPAC(5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/c3ccccc3C=CN2CC)SC1=S
InChIInChI=1S/C16H16N2OS2/c1-3-17-10-9-11-7-5-6-8-12(11)13(17)14-15(19)18(4-2)16(20)21-14/h5-10H,3-4H2,1-2H3/b14-13+
InChIKeySCWTZDBUTCUGMB-BUHFOSPRSA-N
MW316.45 g/mol
LogP3.54
Rot. Bonds2

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

(5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6296867) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6296867
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name(5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/c3ccccc3C=CN2CC)SC1=S
InChIInChI=1S/C16H16N2OS2/c1-3-17-10-9-11-7-5-6-8-12(11)13(17)14-15(19)18(4-2)16(20)21-14/h5-10H,3-4H2,1-2H3/b14-13+
InChIKeySCWTZDBUTCUGMB-BUHFOSPRSA-N
XLogP3.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
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'}

Analyze (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4649201
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one
CID 3692571
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
(5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58690655
3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1204513
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6247553
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259718
methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1404766
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6296867) is (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/c3ccccc3C=CN2CC)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SCWTZDBUTCUGMB-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-3-17-10-9-11-7-5-6-8-12(11)13(17)14-15(19)18(4-2)16(20)21-14/h5-10H,3-4H2,1-2H3/b14-13+.
What are the key properties of (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 316.45 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-(2-ethylisoquinolin-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6296867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).