1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-(3-benzoyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate

2.1.2 InChI

InChI=1S/C17H16N2O4S/c1-9(2)12(17(22)23-3)19-15(21)11-16(19)24-14(18-11)13(20)10-7-5-4-6-8-10/h4-8,11-12,16H,1H2,2-3H3

2.1.3 InChI Key

WRHKTCWSUVGNLU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=C)C(C(=O)OC)N1C2C(C1=O)N=C(S2)C(=O)C3=CC=CC=C3

2.1.5 Isomeric SMILES

CC(=C)C(C(=O)OC)N1C2C(C1=O)N=C(S2)C(=O)C3=CC=CC=C3

2.2 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₆N₂O₄S
Molecular Weight	344.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	344.08307817 g/mol
Monoisotopic Mass	344.08307817 g/mol
Topological Polar Surface Area	101 A^2
Heavy Atom Count	24
Formal Charge	0
Complexity	624
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CID 13556439