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Chemical ID: 6276677
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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