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2D Structure
Also known as:
Molecular Formula
C16H18ClN9O5S3
Molecular Weight
548.0  g/mol
InChI Key
HZYJYGJIOCXOTH-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
2.1.2 InChI
InChI=1S/C16H17N9O5S3.ClH/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H
2.1.3 InChI Key
HZYJYGJIOCXOTH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl
2.2 Create Date
2011-10-30
3 Chemical and Physical Properties
Molecular Weight 548.0 g/mol
Molecular Formula C16H18ClN9O5S3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass547.0281559 g/mol
Monoisotopic Mass547.0281559 g/mol
Topological Polar Surface Area270 Ų
Heavy Atom Count34
Formal Charge0
Complexity890
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count2