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Chemical ID: 6272291
Chemical ID:
6272291
Name [?]:
2-bromo-N-[3-(2-ethoxyethyl)benzothiazol-2-ylidene]-benzamide
SMILES [?]:
CCOCCn1c2ccccc2sc1=NC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C18H17BrN2O2S/c1-2-23-12-11-21-15-9-5-6-10-16(15)24-18(21)20-17(22)13-7-3-4-8-14(13)19/h3-10H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,21,9,10,19,22,8,11,5,4,18,23,7,12,16,14,24,15,6,17,3,13/rA:24nCCOCCNCCCCCCSCNCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrN2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2649 |
Area: | 517.523 |
Solvation: | -2.67316 |
Coulombic: | -34.2325 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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