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88716-86-3 | 2-Propenoic acid, 3-(2-benzothiazolylthio)-2-cyano-, methyl ester
CAS No: 88716-86-3 Catalog No: AG00897K MDL No:
Product Description
Catalog Number:
AG00897K
Chemical Name:
2-Propenoic acid, 3-(2-benzothiazolylthio)-2-cyano-, methyl ester
CAS Number:
88716-86-3
Molecular Formula:
C12H8N2O2S2
Molecular Weight:
276.3341
IUPAC Name:
methyl 3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoprop-2-enoate
InChI:
InChI=1S/C12H8N2O2S2/c1-16-11(15)8(6-13)7-17-12-14-9-4-2-3-5-10(9)18-12/h2-5,7H,1H3
InChI Key:
RTCGOAYEALDICO-UHFFFAOYSA-N
SMILES:
N#CC(=CSc1nc2c(s1)cccc2)C(=O)OC
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.003g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.328g/mol
Monoisotopic Mass:
276.003g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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