Chemical ID: 6272938

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C)S(=O)(=O)C
Chemical ID:
6272938
Name [?]:
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]-4-methyl-benzamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C)S(=O)(=O)C
InChi [?]:
InChI=1/C20H22N2O4S2/c1-4-26-12-11-22-17-10-9-16(28(3,24)25)13-18(17)27-20(22)21-19(23)15-7-5-14(2)6-8-15/h5-10,13H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,28,2,20,22,19,23,9,8,5,4,11,21,18,10,7,12,16,14,15,6,17,26,27,3,13,25/E:(5,6)(7,8)(24,25)/CRV:28.6/rA:28nCCOCCNCCCCCCSCNCOCCCCCCCSOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s10;d25;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O4S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.0726
Area:619.671
Solvation:-4.4192
Coulombic:-35.3008
Bond Count [?]
All:30
Single:20
Double:10
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:418.532
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.04
LogP (Chemaxon):4.04

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Descriptor Annotations

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