Chemical ID: 6816680

Cc1ccc2c(c1)nc(s2)c3ccc(cc3)N4C(=O)C5CC=CC(C5C4=O)C
Chemical ID:
6816680
Name [?]:
4-methyl-2-[4-(5-methylbenzothiazol-2-yl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1ccc2c(c1)nc(s2)c3ccc(cc3)N4C(=O)C5CC=CC(C5C4=O)C
InChi [?]:
InChI=1/C23H20N2O2S/c1-13-6-11-19-18(12-13)24-21(28-19)15-7-9-16(10-8-15)25-22(26)17-5-3-4-14(2)20(17)23(25)27/h3-4,6-12,14,17,20H,5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,22,23,21,3,12,16,13,15,4,7,2,24,11,14,20,6,5,25,9,18,26,8,17,19,27,10/E:(7,8)(9,10)/rA:28cCCCCCCCNCSCCCCCCNCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;s21;d22;s23;s20s24;s17s25;d26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N2O2S
All Atoms:48
Heavy Atoms:28
Chiral Atoms:3
ZAP Information [?]
Total:11.8416
Area:575.904
Solvation:-2.55596
Coulombic:-33.0105
Bond Count [?]
All:32
Single:22
Double:10
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:388.483
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.99
LogP (Chemaxon):5.22

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Descriptor Annotations

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