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Chemical ID: 6270923
Chemical ID:
6270923
Name [?]:
N-[6-bromo-3-(2-methoxyethyl)benzothiazol-2-ylidene]naphthalene-2-carboxamide
SMILES [?]:
COCCn1c2ccc(cc2sc1=NC(=O)c3ccc4ccccc4c3)Br
InChi [?]:
InChI=1/C21H17BrN2O2S/c1-26-11-10-24-18-9-8-17(22)13-19(18)27-21(24)23-20(25)16-7-6-14-4-2-3-5-15(14)12-16/h2-9,12-13H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,23,21,24,19,18,8,7,4,3,26,10,20,25,17,9,6,11,15,13,27,14,5,16,2,12/rA:27nCOCCNCCCCCCSCNCOCCCCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;s20;d21;s22;d23;d20s24;d17s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17BrN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5581 |
Area: | 575.766 |
Solvation: | -2.83601 |
Coulombic: | -34.9662 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 441.342 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.72 |
LogP (Chemaxon): | 6.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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