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Chemical ID: 6158792
Chemical ID:
6158792
Name [?]:
3-bromo-N-(5,5-dimethyl-7-oxo-4,6-dihydrobenzothiazol-2-yl)-benzamide
SMILES [?]:
CC1(Cc2c(sc(n2)NC(=O)c3cccc(c3)Br)C(=O)C1)C
InChi [?]:
InChI=1/C16H15BrN2O2S/c1-16(2)7-11-13(12(20)8-16)22-15(18-11)19-14(21)9-4-3-5-10(17)6-9/h3-6H,7-8H2,1-2H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,22,14,13,15,17,3,21,12,16,4,19,5,10,7,2,18,8,9,20,11,6/E:(1,2)/rA:22nCCCCCSCNNCOCCCCCCBrCOCC/rB:s1;s2;s3;d4;s5;s6;s4d7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s5;d19;s2s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15BrN2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69907 |
Area: | 510.659 |
Solvation: | -3.06741 |
Coulombic: | -34.9869 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 379.273 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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