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Chemical ID: 5644558
Chemical ID:
5644558
Name [?]:
2-bromo-N-(6-ethoxybenzothiazol-2-yl)-benzamide
SMILES [?]:
CCOc1ccc2c(c1)sc(n2)NC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C16H13BrN2O2S/c1-2-21-10-7-8-13-14(9-10)22-16(18-13)19-15(20)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,20,5,6,9,4,16,21,7,8,14,11,22,12,13,15,3,10/rA:22nCCOCCCCCCSCNNCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s7d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrN2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.32526 |
Area: | 522.471 |
Solvation: | -3.73652 |
Coulombic: | -34.7679 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.257 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.04 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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