(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one

C13H9N3OS2 — CID 69254000

IUPAC(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C\c2ccc3nccnc3c2)S1
InChIInChI=1S/C13H9N3OS2/c1-18-13-16-12(17)11(19-13)7-8-2-3-9-10(6-8)15-5-4-14-9/h2-7H,1H3/b11-7+
InChIKeyOBLKGSZLFMYQEU-YRNVUSSQSA-N
MW287.37 g/mol
LogP2.96
Rot. Bonds1

About (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one

(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 69254000) has the molecular formula C13H9N3OS2 and a molecular weight of 287.37 g/mol. Its IUPAC name is (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one
PubChem CID69254000
Molecular FormulaC13H9N3OS2
Molecular Weight287.37 g/mol
Exact Mass287.02
IUPAC Name(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C\c2ccc3nccnc3c2)S1
InChIInChI=1S/C13H9N3OS2/c1-18-13-16-12(17)11(19-13)7-8-2-3-9-10(6-8)15-5-4-14-9/h2-7H,1H3/b11-7+
InChIKeyOBLKGSZLFMYQEU-YRNVUSSQSA-N
XLogP2.96
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 11075920
(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 125477626
(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 10577413
6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 76823853
(5Z)-5-[[4-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68896273
5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 173010314
(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68893528
5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68895772
CID 173151913
CID 173151913
(5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
CID 11515780
(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane
CID 143842472
2-amino-5-[(4-ethoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
CID 76839176

Frequently Asked Questions

What is the IUPAC name of (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one (CID 69254000) is (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one is CSC1=NC(=O)/C(=C\c2ccc3nccnc3c2)S1.
What is the InChIKey of (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is OBLKGSZLFMYQEU-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H9N3OS2/c1-18-13-16-12(17)11(19-13)7-8-2-3-9-10(6-8)15-5-4-14-9/h2-7H,1H3/b11-7+.
What are the key properties of (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one?
(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 287.37 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 69254000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).