1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;chloride

2.1.2 InChI

InChI=1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1

2.1.3 InChI Key

KEQFDTJEEQKVLM-JUODUXDSSA-N

2.1.4 Canonical SMILES

[H+].CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O.[Cl-]

2.1.5 Isomeric SMILES

[H+].CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O.[Cl-]

2.2 Create Date

2010-03-23

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈ClN₅O₇S₃
Molecular Weight	560.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	9
Exact Mass	559.0056891 g/mol
Monoisotopic Mass	559.0056891 g/mol
Topological Polar Surface Area	256 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	945
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

I06-1292

I06-1292

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