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86758-97-6 | Phenol,2-[[[4-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-piperazinyl]imino]methyl]-
CAS No: 86758-97-6 Catalog No: AG004K6U MDL No:
Product Description
Catalog Number:
AG004K6U
Chemical Name:
Phenol,2-[[[4-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-piperazinyl]imino]methyl]-
CAS Number:
86758-97-6
Molecular Formula:
C25H24ClN3OS
Molecular Weight:
449.9956
IUPAC Name:
2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol
InChI:
InChI=1S/C25H24ClN3OS/c26-20-9-10-24-19(15-20)16-22(21-6-2-4-8-25(21)31-24)28-11-13-29(14-12-28)27-17-18-5-1-3-7-23(18)30/h1-10,15,17,22,30H,11-14,16H2/b27-17+
InChI Key:
DOIAKZLJOJSCCH-WPWMEQJKSA-N
SMILES:
Clc1ccc2c(c1)CC(N1CCN(CC1)N=Cc1ccccc1O)c1c(S2)cccc1
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
449.133g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
449.997g/mol
Monoisotopic Mass:
449.133g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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