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27714-24-5 | Cyclopentanone, 2,5-bis[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-
CAS No: 27714-24-5 Catalog No: AG002UKR MDL No:
Product Description
Catalog Number:
AG002UKR
Chemical Name:
Cyclopentanone, 2,5-bis[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-
CAS Number:
27714-24-5
Molecular Formula:
C27H26N2OS2
Molecular Weight:
458.6381
IUPAC Name:
2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
InChI:
InChI=1S/C27H26N2OS2/c1-3-28-21-9-5-7-11-23(21)31-25(28)17-15-19-13-14-20(27(19)30)16-18-26-29(4-2)22-10-6-8-12-24(22)32-26/h5-12,15-18H,3-4,13-14H2,1-2H3
InChI Key:
KNCTWHWLDNORSX-UHFFFAOYSA-N
SMILES:
CCn1c(=CC=C2CCC(=CC=c3sc4c(n3CC)cccc4)C2=O)sc2c1cccc2
Properties
Complexity:
790
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
458.149g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
458.638g/mol
Monoisotopic Mass:
458.149g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
4
XLogP3:
6.9
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