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88716-87-4 | Propanedioic acid, [(2-benzothiazolylthio)methylene]-, dimethyl ester
CAS No: 88716-87-4 Catalog No: AG0045TT MDL No:
Product Description
Catalog Number:
AG0045TT
Chemical Name:
Propanedioic acid, [(2-benzothiazolylthio)methylene]-, dimethyl ester
CAS Number:
88716-87-4
Molecular Formula:
C13H11NO4S2
Molecular Weight:
309.3607
IUPAC Name:
dimethyl 2-(1,3-benzothiazol-2-ylsulfanylmethylidene)propanedioate
InChI:
InChI=1S/C13H11NO4S2/c1-17-11(15)8(12(16)18-2)7-19-13-14-9-5-3-4-6-10(9)20-13/h3-7H,1-2H3
InChI Key:
HFVYOHLDJVIMAH-UHFFFAOYSA-N
SMILES:
COC(=O)C(=CSc1nc2c(s1)cccc2)C(=O)OC
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.013g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.354g/mol
Monoisotopic Mass:
309.013g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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