IUPAC Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl],2-[(2R)-

[Synonyms]

[Structure]

[ Properties Computed from Structure]

Molecular Weight	430.47418 [g/mol]
Molecular Formula	C21H22N2O6S
XLogP	1.4
H-Bond Donor	2
H-Bond Acceptor	6
Rotatable Bond Count	9
Tautomer Count	4
Exact Mass	430.119857
MonoIsotopic Mass	430.119857
Topological Polar Surface Area	103
Heavy Atom Count	30
Formal Charge	0
Complexity	618
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
Canonical SMILES: COC1=C(C=C(C=C1)CNC(=O)COC(=O)CC2C(=O)NC3=CC=CC=C3S2)OC
Isomeric SMILES: COC1=C(C=C(C=C1)CNC(=O)COC(=O)C[C@@H]2C(=O)NC3=CC=CC=C3S2)OC
InChI: InChI=1/C21H22N2O6S/c1-27-15-8-7-13(9-16(15)28-2)11-22-19(24)12-29-20
(25)10-18-21(26)23-14-5-3-4-6-17(14)30-18/h3-9,18H,10-12H2,1-2H3,(H,22,
24)(H,23,26)/t18-/m1/s1/f/h22-23H