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Cefotiam Impurity 8

CAT: 1596-AR-C24135-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C24135-02Size:25 Units
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CAS Number
61607-66-7
Synonyms
(6R,7R) -7-amino-3- (((1- (2- (dimethylamino) ethyl) -1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; (6R-trans) -7-Amino-3-[[[1-[2- (dimethylamino) ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
Molecular Formula
C14H20N6O3S2
Molecular Weight
384.47
API Name
Cefotiam

Chemical Information

(6R-trans)-7-Amino-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS Number61607-66-7
PubChem CID6454229
IUPAC Name(6R,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC13H19N7O3S2
Molecular Weight385.5
XLogP-3.7
Topological Polar Surface Area181
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity588
SMILES
CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
InChI
InChI=1S/C13H19N7O3S2/c1-18(2)3-4-19-13(15-16-17-19)25-6-7-5-24-11-8(14)10(21)20(11)9(7)12(22)23/h8,11H,3-6,14H2,1-2H3,(H,22,23)/t8-,11-/m1/s1
InChIKey
GXYPNLAGPFOZBS-LDYMZIIASA-N
Chemical Structure
2D Structure
2D structure of (6R-trans)-7-Amino-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS: 61607-66-7
CID: 6454229
Formula: C13H19N7O3S2
MW: 385.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP3-3.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass385.09907984
Monoisotopic Mass385.09907984
Topological Polar Surface Area181 Ų
Heavy Atom Count25
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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