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21578-55-2 | 4-[(E)-(3-OXO-2,3-DIHYDRO[1,3]THIAZOLO[3,2-A]BENZIMIDAZOL-2-YL)DIAZENYL]BENZOIC ACID
CAS No: 21578-55-2 Catalog No: AG007PWS MDL No:
Product Description
Catalog Number:
AG007PWS
Chemical Name:
4-[(E)-(3-OXO-2,3-DIHYDRO[1,3]THIAZOLO[3,2-A]BENZIMIDAZOL-2-YL)DIAZENYL]BENZOIC ACID
CAS Number:
21578-55-2
Molecular Formula:
C16H10N4O3S
Molecular Weight:
338.3406
IUPAC Name:
4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)diazenyl]benzoic acid
InChI:
InChI=1S/C16H10N4O3S/c21-14-13(19-18-10-7-5-9(6-8-10)15(22)23)24-16-17-11-3-1-2-4-12(11)20(14)16/h1-8,13H,(H,22,23)
InChI Key:
JEFOVHPYTCSNLA-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)/N=N/C1Sc2n(C1=O)c1c(n2)cccc1
NSC Number:
380500
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.047g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.341g/mol
Monoisotopic Mass:
338.047g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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