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Chemical ID: 6216020
Chemical ID:
6216020
Name [?]:
4-bromo-N-(4,6-dimethylbenzothiazol-2-yl)-benzamide
SMILES [?]:
Cc1cc(c2c(c1)sc(n2)NC(=O)c3ccc(cc3)Br)C
InChi [?]:
InChI=1/C16H13BrN2OS/c1-9-7-10(2)14-13(8-9)21-16(18-14)19-15(20)11-3-5-12(17)6-4-11/h3-8H,1-2H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,15,19,16,18,3,7,2,4,14,17,6,5,12,9,20,10,11,13,8/E:(3,4)(5,6)/rA:21nCCCCCCCSCNNCOCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrN2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6382 |
Area: | 502.003 |
Solvation: | -1.91192 |
Coulombic: | -29.2758 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 361.257 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.36 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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