Chemical ID: 6274800

CCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC=C
Chemical ID:
6274800
Name [?]:
N-(3-allyl-6-methylsulfonyl-benzothiazol-2-ylidene)-4-ethoxy-benzamide
SMILES [?]:
CCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC=C
InChi [?]:
InChI=1/C20H20N2O4S2/c1-4-12-22-17-11-10-16(28(3,24)25)13-18(17)27-20(22)21-19(23)14-6-8-15(9-7-14)26-5-2/h4,6-11,13H,1,5,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:28,1,25,27,2,6,8,5,9,17,16,26,19,7,4,18,15,20,10,13,12,14,11,23,24,3,21,22/E:(6,7)(8,9)(24,25)/CRV:28.6/rA:28nCCOCCCCCCCONCNCCCCCCSSOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;d22;d22;s22;s14;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N2O4S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.8166
Area:617.512
Solvation:-4.62122
Coulombic:-35.1785
Bond Count [?]
All:30
Single:19
Double:11
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:416.516
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.32
LogP (Chemaxon):4.22

Name Annotations

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Descriptor Annotations

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