3-[3-({N-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]carbamimidoyl}sulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoic acid

3-[3-({N-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]carbamimidoyl}sulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoic acid

Formula: C21H21N5O4S

SMILES: CN(C)C1=CC=C(C=NNC(=N)SC2CC(=O)N(C2=O)C2=CC=CC(=C2)C(O)=O)C=C1

IUPAC: 3-[3-({N-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]carbamimidoyl}sulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoic acid

InChI: InChI=1/C21H21N5O4S/c1-25(2)15-8-6-13(7-9-15)12-23-24-21(22)31-17-11-18(27)26(19(17)28)16-5-3-4-14(10-16)20(29)30/h3-10,12,17H,11H2,1-2H3,(H2,22,24)(H,29,30)/b23-12+

Composition: C (57.39%), H (4.82%), N (15.94%), O (14.56%), S (7.29%)

Molar Mass: 439.49

Atom Count: 52

Heavy Atom Count: 31

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	439.13142535
Formal Charge	0
FSP3	0.19
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
InChIKey	KXMOXSOZVRRMQX-FSJBWODENA-N
Lipinski's Rule of Five	1
Molar Refractivity	140.44
Topological Polar Surface Area	126.16
Polarizability	44.38
Ring Count	3
Rotatable Bond Count	7

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C21H21N5O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00