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116967-65-8 | 1,4-Benzenedicarboxylic acid, 2,5-bis(2-benzothiazolyl)-
CAS No: 116967-65-8 Catalog No: AG000DFU MDL No:
Product Description
Catalog Number:
AG000DFU
Chemical Name:
1,4-Benzenedicarboxylic acid, 2,5-bis(2-benzothiazolyl)-
CAS Number:
116967-65-8
Molecular Formula:
C22H12N2O4S2
Molecular Weight:
432.4717
IUPAC Name:
2,5-bis(1,3-benzothiazol-2-yl)terephthalic acid
InChI:
InChI=1S/C22H12N2O4S2/c25-21(26)13-10-12(20-24-16-6-2-4-8-18(16)30-20)14(22(27)28)9-11(13)19-23-15-5-1-3-7-17(15)29-19/h1-10H,(H,25,26)(H,27,28)
InChI Key:
GVFSIISIKBYGEO-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(c2nc3c(s2)cccc3)c(cc1c1nc2c(s1)cccc2)C(=O)O
Properties
Complexity:
624
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.024g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
432.468g/mol
Monoisotopic Mass:
432.024g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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