Chemical ID: 6271246

CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CCOC
Chemical ID:
6271246
Name [?]:
4-butoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CCOC
InChi [?]:
InChI=1/C22H26N2O5S2/c1-4-5-13-29-17-8-6-16(7-9-17)21(25)23-22-24(12-14-28-2)19-11-10-18(31(3,26)27)15-20(19)30-22/h6-11,15H,4-5,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,27,2,3,8,10,7,11,19,18,28,4,29,21,9,6,20,17,22,12,15,14,16,13,25,26,30,5,23,24/E:(6,7)(8,9)(26,27)/CRV:31.6/rA:31nCCCCOCCCCCCCONCNCCCCCCSSOOCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;d24;s24;s16;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N2O5S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.5824
Area:689.932
Solvation:-5.66592
Coulombic:-42.4522
Bond Count [?]
All:33
Single:23
Double:10
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:462.584
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.44
LogP (Chemaxon):4.18

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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