Chemical ID: 6274961

COc1cc2ccccc2cc1C(=O)N=c3n(c4ccc(cc4s3)S(=O)(=O)N)CC=C
Chemical ID:
6274961
Name [?]:
N-(3-allyl-6-sulfamoyl-benzothiazol-2-ylidene)-3-methoxy-naphthalene-2-carboxamide
SMILES [?]:
COc1cc2ccccc2cc1C(=O)N=c3n(c4ccc(cc4s3)S(=O)(=O)N)CC=C
InChi [?]:
InChI=1/C22H19N3O4S2/c1-3-10-25-18-9-8-16(31(23,27)28)13-20(18)30-22(25)24-21(26)17-11-14-6-4-5-7-15(14)12-19(17)29-2/h3-9,11-13H,1,10H2,2H3,(H2,23,27,28)
InChi Info:
AuxInfo=1/1/N:31,1,30,8,7,9,6,20,19,29,11,4,22,10,5,21,12,18,3,23,13,16,28,15,17,14,26,27,2,24,25/E:(27,28)/CRV:31.6/rA:31nCOCCCCCCCCCCCONCNCCCCCCSSOONCCC/rB:s1;s2;s3;d4;s5;d6;s7;d8;s5s9;d10;d3s11;s12;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;d25;d25;s25;s17;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N3O4S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.8832
Area:632.364
Solvation:-4.92587
Coulombic:-48.3209
Bond Count [?]
All:34
Single:21
Double:13
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:453.536
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.1
LogP (Chemaxon):4.74

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Descriptor Annotations

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