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127227-40-1 | Ethanethioic acid, 2-[(4-chlorophenyl)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: 127227-40-1 Catalog No: AG000WSC MDL No:
Product Description
Catalog Number:
AG000WSC
Chemical Name:
Ethanethioic acid, 2-[(4-chlorophenyl)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:
127227-40-1
Molecular Formula:
C23H17ClN6O2S2
Molecular Weight:
509.0031
IUPAC Name:
S-[5-[5-hydroxy-4-(indol-3-ylidenemethyl)-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-(4-chloroanilino)ethanethioate
InChI:
InChI=1S/C23H17ClN6O2S2/c1-13-27-19(10-14-11-26-18-5-3-2-4-17(14)18)21(32)30(13)22-28-29-23(34-22)33-20(31)12-25-16-8-6-15(24)7-9-16/h2-11,25,32H,12H2,1H3
InChI Key:
WDTXYEWZEQQAEP-UHFFFAOYSA-N
SMILES:
O=C(Sc1nnc(s1)N1C(=NC(=Cc2c[nH]c3c2cccc3)C1=O)C)CNc1ccc(cc1)Cl
Properties
Complexity:
795
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
508.054g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
508.999g/mol
Monoisotopic Mass:
508.054g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.1
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