Cefacetrile

CAT: 1299-RM-C435001-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C435001-01Size:10 mg

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CAS Number

10206-21-0

Synonyms

(6R,7R) -3- (acetoxymethyl) -7- (2-cyanoacetamido) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Molecular Formula

C13H13N3O6S

Molecular Weight

339.32

Target Alternative Name

Cefacetrile

Product Name Synonym

(6R,7R) -3- (acetoxymethyl) -7- (2-cyanoacetamido) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Information

Cefacetrile

Cefacetrile is a cephalosporin.

CAS Number	10206-21-0
PubChem CID	91562
IUPAC Name	(6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula	C13H13N3O6S
Molecular Weight	339.33
XLogP	-0.5
Topological Polar Surface Area	162
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	664

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)O

InChI

InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1

InChIKey

RRYMAQUWDLIUPV-BXKDBHETSA-N

Chemical Structure

2D Structure

CAS: 10206-21-0

CID: 91562

Formula: C13H13N3O6S

MW: 339.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	339.33
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	339.05250632
Monoisotopic Mass	339.05250632
Topological Polar Surface Area	162 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	664
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes