2-chloro-5-{5-[(E)-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-4-yl}imino)methyl]furan-2-yl}benzoic acid

2-chloro-5-{5-[(E)-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-4-yl}imino)methyl]furan-2-yl}benzoic acid

Formula: C22H16ClN3O4S

SMILES: OC(=O)C1=CC(=CC=C1Cl)C1=CC=C(O1)C=NN1C=NC2=C(C3=C(CCCC3)S2)C1=O

IUPAC: 2-chloro-5-{5-[(E)-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-4-yl}imino)methyl]furan-2-yl}benzoic acid

InChI: InChI=1S/C22H16ClN3O4S/c23-16-7-5-12(9-15(16)22(28)29)17-8-6-13(30-17)10-25-26-11-24-20-19(21(26)27)14-3-1-2-4-18(14)31-20/h5-11H,1-4H2,(H,28,29)/b25-10+

Composition: C (58.22%), H (3.55%), Cl (7.81%), N (9.26%), O (14.10%), S (7.06%)

Molar Mass: 453.9

Atom Count: 47

Heavy Atom Count: 31

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	453.0550049
Formal Charge	0
FSP3	0.18
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	KRAZARVWMZRCBW-KIBLKLHPSA-N
Lipinski's Rule of Five
Molar Refractivity	119.15
Topological Polar Surface Area	95.47
Polarizability	44.4
Ring Count	5
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C22H16ClN3O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00