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2117405-48-6 | 4-(aminophenylmethyl)-N-(6-methoxy-2-benzothiazolyl)-benzamide,trifluoroacetatesalt
CAS No: 2117405-48-6 Catalog No: AG01FN8Z MDL No:
Product Description
Catalog Number:
AG01FN8Z
Chemical Name:
4-(aminophenylmethyl)-N-(6-methoxy-2-benzothiazolyl)-benzamide,trifluoroacetatesalt
CAS Number:
2117405-48-6
Molecular Formula:
C24H20F3N3O4S
Molecular Weight:
503.4935
IUPAC Name:
4-[amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C22H19N3O2S.C2HF3O2/c1-27-17-11-12-18-19(13-17)28-22(24-18)25-21(26)16-9-7-15(8-10-16)20(23)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-13,20H,23H2,1H3,(H,24,25,26);(H,6,7)
InChI Key:
SIUPHFAIFLEFIT-UHFFFAOYSA-N
SMILES:
OC(=O)C(F)(F)F.COc1ccc2c(c1)sc(n2)NC(=O)c1ccc(cc1)C(c1ccccc1)N
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
503.113g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
503.496g/mol
Monoisotopic Mass:
503.113g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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