Chemical ID: 6276677

COc1cc2ccccc2cc1C(=O)N=c3n(c4ccc(cc4s3)S(=O)(=O)N)CC#C
Chemical ID:
6276677
Name [?]:
3-methoxy-N-(3-prop-2-ynyl-6-sulfamoyl-benzothiazol-2-ylidene)-naphthalene-2-carboxamide
SMILES [?]:
COc1cc2ccccc2cc1C(=O)N=c3n(c4ccc(cc4s3)S(=O)(=O)N)CC#C
InChi [?]:
InChI=1/C22H17N3O4S2/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/h1,4-9,11-13H,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;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17N3O4S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.0773
Area:630.72
Solvation:-5.69075
Coulombic:-47.9265
Bond Count [?]
All:34
Single:21
Double:12
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:451.52
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.75
LogP (Chemaxon):4.28

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Descriptor Annotations

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