Chemical ID: 6273537

CCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)OCC)CCOCC
Chemical ID:
6273537
Name [?]:
3-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-benzamide
SMILES [?]:
CCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)OCC)CCOCC
InChi [?]:
InChI=1/C24H30N2O4S/c1-4-7-14-30-19-10-8-9-18(16-19)23(27)25-24-26(13-15-28-5-2)21-12-11-20(29-6-3)17-22(21)31-24/h8-12,16-17H,4-7,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,26,2,30,25,3,8,9,7,19,18,27,4,28,11,21,10,6,20,17,22,12,15,14,16,13,29,24,5,23/rA:31nCCCCOCCCCCCCONCNCCCCCCSOCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;s24;s25;s16;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H30N2O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.2705
Area:699.702
Solvation:-5.22204
Coulombic:-48.1063
Bond Count [?]
All:33
Single:25
Double:8
Rotors:12
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:442.572
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.68
LogP (Chemaxon):5.84

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Descriptor Annotations

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