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89806-50-8 | Benzothiazolium,3-ethyl-2-[2-[3-[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-(3-hydroxy-1-oxo-1H-inden-2-yl)-1-cyclopenten-1-yl]ethenyl]-,inner salt
CAS No: 89806-50-8 Catalog No: AG003YA5 MDL No:
Product Description
Catalog Number:
AG003YA5
Chemical Name:
Benzothiazolium,3-ethyl-2-[2-[3-[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-(3-hydroxy-1-oxo-1H-inden-2-yl)-1-cyclopenten-1-yl]ethenyl]-,inner salt
CAS Number:
89806-50-8
Molecular Formula:
C36H30N2O2S2
Molecular Weight:
586.7656
IUPAC Name:
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
InChI:
InChI=1S/C36H30N2O2S2/c1-3-37-27-13-7-9-15-29(27)41-31(37)21-19-23-17-18-24(20-22-32-38(4-2)28-14-8-10-16-30(28)42-32)33(23)34-35(39)25-11-5-6-12-26(25)36(34)40/h5-16,19-22H,3-4,17-18H2,1-2H3
InChI Key:
IXPGQFPLEGSTJU-UHFFFAOYSA-N
SMILES:
CC[n+]1c(/C=C/C2=C(C(=C/C=c\3/sc4c(n3CC)cccc4)CC2)C2=C([O-])c3c(C2=O)cccc3)sc2c1cccc2
Properties
Complexity:
1180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.175g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
586.768g/mol
Monoisotopic Mass:
586.175g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
4
XLogP3:
8
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