3-(2-methoxy-6-{[(5E)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxymethyl)benzoic acid

3-(2-methoxy-6-{[(5E)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxymethyl)benzoic acid

Formula: C21H18N2O6S

SMILES: COC1=CC=CC(C=C2/C(=O)NC(=S)N(C)C2=O)=C1OCC1=CC=CC(=C1)C(O)=O

IUPAC: 3-[(2-methoxy-6-{[(5E)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

InChI: InChI=1S/C21H18N2O6S/c1-23-19(25)15(18(24)22-21(23)30)10-13-6-4-8-16(28-2)17(13)29-11-12-5-3-7-14(9-12)20(26)27/h3-10H,11H2,1-2H3,(H,26,27)(H,22,24,30)/b15-10+

Composition: C (59.15%), H (4.25%), N (6.57%), O (22.51%), S (7.52%)

Molar Mass: 426.44

Atom Count: 48

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	426.088557482
Formal Charge	0
FSP3	0.14
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	PDJNYKVQBIKSFE-XNTDXEJSSA-N
Lipinski's Rule of Five	1
Molar Refractivity	113.8
Topological Polar Surface Area	105.17
Polarizability	43.25
Ring Count	3
Rotatable Bond Count	6

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C21H18N2O6S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00