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Chemical ID: 6461854
Chemical ID:
6461854
Name [?]:
N-[2-(dimethylcarbamoylmethylsulfanyl)benzothiazol-6-yl]-2-methoxy-benzamide
SMILES [?]:
CN(C)C(=O)CSc1nc2ccc(cc2s1)NC(=O)c3ccccc3OC
InChi [?]:
InChI=1/C19H19N3O3S2/c1-22(2)17(23)11-26-19-21-14-9-8-12(10-16(14)27-19)20-18(24)13-6-4-5-7-15(13)25-3/h4-10H,11H2,1-3H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,3,27,22,23,21,24,12,11,14,6,13,20,10,25,15,4,18,8,17,9,2,5,19,26,7,16/E:(1,2)/rA:27nCNCCOCSCNCCCCCCSNCOCCCCCCOC/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O3S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1 |
Area: | 625.029 |
Solvation: | -5.52572 |
Coulombic: | -49.7633 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 401.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.24 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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