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30761-21-8 | 2(3H)-Benzothiazolone, 3-[2-[[2-(2-thioxo-3(2H)-benzothiazolyl)ethyl]thio]ethyl]-
CAS No: 30761-21-8 Catalog No: AG003185 MDL No:
Product Description
Catalog Number:
AG003185
Chemical Name:
2(3H)-Benzothiazolone, 3-[2-[[2-(2-thioxo-3(2H)-benzothiazolyl)ethyl]thio]ethyl]-
CAS Number:
30761-21-8
Molecular Formula:
C18H16N2OS4
Molecular Weight:
404.5924
IUPAC Name:
3-[2-[2-(2-sulfanylidene-1,3-benzothiazol-3-yl)ethylsulfanyl]ethyl]-1,3-benzothiazol-2-one
InChI:
InChI=1S/C18H16N2OS4/c21-17-19(13-5-1-3-7-15(13)24-17)9-11-23-12-10-20-14-6-2-4-8-16(14)25-18(20)22/h1-8H,9-12H2
InChI Key:
GHTAQMSLLDZQKF-UHFFFAOYSA-N
SMILES:
O=c1sc2c(n1CCSCCn1c(=S)sc3c1cccc3)cccc2
NSC Number:
140035
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.015g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
404.579g/mol
Monoisotopic Mass:
404.015g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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