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Chemical ID: 4551454
Chemical ID:
4551454
Name [?]:
N-(5-benzothiazol-2-yl-2-methoxy-phenyl)-2,4-dimethyl-benzamide
SMILES [?]:
Cc1ccc(c(c1)C)C(=O)Nc2cc(ccc2OC)c3nc4ccccc4s3
InChi [?]:
InChI=1/C23H20N2O2S/c1-14-8-10-17(15(2)12-14)22(26)24-19-13-16(9-11-20(19)27-3)23-25-18-6-4-5-7-21(18)28-23/h4-13H,1-3H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,19,24,25,23,26,3,15,4,16,7,13,2,6,14,5,22,12,17,27,9,20,11,21,10,18,28/rA:28nCCCCCCCCCONCCCCCCOCCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9777 |
Area: | 605.893 |
Solvation: | -3.16966 |
Coulombic: | -37.7935 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.483 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.23 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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