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2D Structure
Also known as: (e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic acid, 91815-15-5, 2-ethylbutyricanhydride, Schembl3833502, Bcp08973, Zinc38586996
Molecular Formula
C6H8N4O3S
Molecular Weight
216.22  g/mol
InChI Key
UFTDZEXQFNFPFR-YCRREMRBSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetic acid
2.1.2 InChI
InChI=1S/C6H8N4O3S/c1-2-13-9-3(5(11)12)4-8-6(7)14-10-4/h2H2,1H3,(H,11,12)(H2,7,8,10)/b9-3+
2.1.3 InChI Key
UFTDZEXQFNFPFR-YCRREMRBSA-N
2.1.4 Canonical SMILES
CCON=C(C1=NSC(=N1)N)C(=O)O
2.1.5 Isomeric SMILES
CCO/N=C(\C1=NSC(=N1)N)/C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. (e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic Acid

2. 91815-15-5

3. 2-ethylbutyricanhydride

4. Schembl3833502

5. Bcp08973

6. Zinc38586996

7. 2-(5-amino-1,2,4-thiadiazole-3-yl)-2-(ethoxyimino)acetic Acid

8. 2-(5-amino-l,2,4-thiadiazol-3-yl)-(z)-2-ethoxyiminoacetic Acid

9. (z)-2-(5-amino-1,2,4-thiadiazole-3-yl)-2-(ethoxyimino)acetic Acid

2.3 Create Date
2014-03-07
3 Chemical and Physical Properties
Molecular Weight 216.22 g/mol
Molecular Formula C6H8N4O3S
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass216.03171130 g/mol
Monoisotopic Mass216.03171130 g/mol
Topological Polar Surface Area139 Ų
Heavy Atom Count14
Formal Charge0
Complexity247
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1