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Cefazolin

CAT: 0926-AC172185-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-AC172185-01Size:100 g
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CAS Number
25953-19-9
Smiles
CC1=NN=C (S1) SCC2=C (N3[C@@H] ([C@@H] (C3=O) NC (=O) CN4C=NN=N4) SC2) C (=O) O
Molecular Formula
C14H14N8O4S3
Molecular Weight
454.51 g/mol
Controlled
No

Chemical Information

Cefazolin

Cefazolin is a first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a member of tetrazoles, a member of thiadiazoles and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefazolin(1-).

CAS Number25953-19-9
PubChem CID33255
IUPAC Name(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC14H14N8O4S3
Molecular Weight454.5
XLogP-0.4
Topological Polar Surface Area235
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity740
SMILES
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
InChI
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
InChIKey
MLYYVTUWGNIJIB-BXKDBHETSA-N
Chemical Structure
2D Structure
2D structure of Cefazolin
CAS: 25953-19-9
CID: 33255
Formula: C14H14N8O4S3
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass454.03001448
Monoisotopic Mass454.03001448
Topological Polar Surface Area235 Ų
Heavy Atom Count29
Formal Charge0
Complexity740
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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MBS3841669-01Cefazolin Sodium

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