IUPAC Name: (2R)-2-[4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylide

[Synonyms]

[Structure]

[ Properties Computed from Structure]

Molecular Weight	410.44302 [g/mol]
Molecular Formula	C21H18N2O5S
XLogP	2.9
H-Bond Donor	2
H-Bond Acceptor	5
Rotatable Bond Count	5
Tautomer Count	3
Exact Mass	410.093642
MonoIsotopic Mass	410.093642
Topological Polar Surface Area	95.9
Heavy Atom Count	29
Formal Charge	0
Complexity	706
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-2-[4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,
3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)OC(C)C(=O)O)C(=O)NC2=S
Isomeric SMILES: CC1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=C(C=C3)O[C@H](C)C(=O)O)/C(=O)NC2=S
InChI: InChI=1/C21H18N2O5S/c1-12-3-7-15(8-4-12)23-19(25)17(18(24)22-21(23)29)
11-14-5-9-16(10-6-14)28-13(2)20(26)27/h3-11,13H,1-2H3,(H,26,27)(H,22,24,
29)/b17-11-/t13-/m1/s1/f/h22,26H