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216169-16-3 | 2-[(8Z)-5-Ethoxy-8-(phenylimino)-8H-[1,2,4]triazolo[3,2-c][1,4]thiazin-6-yl]-N,2-diphenylethanethioamide
CAS No: 216169-16-3 Catalog No: AG01EUIY MDL No:
Product Description
Catalog Number:
AG01EUIY
Chemical Name:
2-[(8Z)-5-Ethoxy-8-(phenylimino)-8H-[1,2,4]triazolo[3,2-c][1,4]thiazin-6-yl]-N,2-diphenylethanethioamide
CAS Number:
216169-16-3
Molecular Formula:
C27H23N5OS2
Molecular Weight:
497.6344
IUPAC Name:
2-(5-ethoxy-8-phenylimino-[1,2,4]triazolo[5,1-c][1,4]thiazin-6-yl)-N,2-diphenylethanethioamide
InChI:
InChI=1S/C27H23N5OS2/c1-2-33-27-23(35-26(24-28-18-29-32(24)27)31-21-16-10-5-11-17-21)22(19-12-6-3-7-13-19)25(34)30-20-14-8-4-9-15-20/h3-18,22H,2H2,1H3,(H,30,34)
InChI Key:
CLPPMLKTNYYRHQ-UHFFFAOYSA-N
SMILES:
CCOc1c(s/c(=N\c2ccccc2)/c2n1ncn2)C(C(=S)Nc1ccccc1)c1ccccc1
Properties
Complexity:
784
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
497.134g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
497.635g/mol
Monoisotopic Mass:
497.134g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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