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Cefdinir related compound B

CAT: 0926-FC63668-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FC63668-01Size:25 mg
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CAS Number
79350-10-0
MDL Number
MFCD28900274
Smiles
C=CC1=C (N2[C@@H] ([C@@H] (C2=O) NC (=O) CC3=CSC (=N3) N) SC1) C (=O) O
Molecular Formula
C14H14N4O4S2
Molecular Weight
366.42 g/mol
Controlled
No

Chemical Information

(6R-trans)-7-[[(2-Amino-4-thiazolyl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
CAS Number79350-10-0
PubChem CID12818023
IUPAC Name(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC14H14N4O4S2
Molecular Weight366.4
XLogP0
Topological Polar Surface Area179
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity638
SMILES
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CSC(=N3)N)SC1)C(=O)O
InChI
InChI=1S/C14H14N4O4S2/c1-2-6-4-23-12-9(11(20)18(12)10(6)13(21)22)17-8(19)3-7-5-24-14(15)16-7/h2,5,9,12H,1,3-4H2,(H2,15,16)(H,17,19)(H,21,22)/t9-,12-/m1/s1
InChIKey
SGWIRMONYCAJIS-BXKDBHETSA-N
Chemical Structure
2D Structure
2D structure of (6R-trans)-7-[[(2-Amino-4-thiazolyl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
CAS: 79350-10-0
CID: 12818023
Formula: C14H14N4O4S2
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass366.04564729
Monoisotopic Mass366.04564729
Topological Polar Surface Area179 Ų
Heavy Atom Count24
Formal Charge0
Complexity638
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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