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127227-38-7 | Ethanethioic acid, 2-[(2-methylphenyl)amino]-, S-[5-[4,5-dihydro-4-(1H-indol-3-ylmethylene)-2-methyl-5-oxo-1H-imidazol-1-yl]-1,3,4-thiadiazol-2-yl] ester
CAS No: 127227-38-7 Catalog No: AG000WSD MDL No:
Product Description
Catalog Number:
AG000WSD
Chemical Name:
Ethanethioic acid, 2-[(2-methylphenyl)amino]-, S-[5-[4,5-dihydro-4-(1H-indol-3-ylmethylene)-2-methyl-5-oxo-1H-imidazol-1-yl]-1,3,4-thiadiazol-2-yl] ester
CAS Number:
127227-38-7
Molecular Formula:
C24H20N6O2S2
Molecular Weight:
488.5846
IUPAC Name:
S-[5-[5-hydroxy-4-(indol-3-ylidenemethyl)-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-(2-methylanilino)ethanethioate
InChI:
InChI=1S/C24H20N6O2S2/c1-14-7-3-5-9-18(14)26-13-21(31)33-24-29-28-23(34-24)30-15(2)27-20(22(30)32)11-16-12-25-19-10-6-4-8-17(16)19/h3-12,26,32H,13H2,1-2H3
InChI Key:
QUWCSJRCAYUZNK-UHFFFAOYSA-N
SMILES:
O=C(Sc1nnc(s1)N1C(=NC(=Cc2c[nH]c3c2cccc3)C1=O)C)CNc1ccccc1C
Properties
Complexity:
797
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
488.109g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
488.584g/mol
Monoisotopic Mass:
488.109g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.8
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