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Chemical ID: 6283873
Chemical ID:
6283873
Name [?]:
N-(6-bromo-3-ethyl-benzothiazol-2-ylidene)-2-phenoxy-benzamide
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)c3ccccc3Oc4ccccc4)Br
InChi [?]:
InChI=1/C22H17BrN2O2S/c1-2-25-18-13-12-15(23)14-20(18)28-22(25)24-21(26)17-10-6-7-11-19(17)27-16-8-4-3-5-9-16/h3-14H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,25,24,26,17,18,23,27,16,19,6,5,8,7,22,15,4,20,9,13,11,28,12,3,14,21,10/E:(4,5)(8,9)/rA:28nCCNCCCCCCSCNCOCCCCCCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s21;s22;d23;s24;d25;d22s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8053 |
Area: | 585.206 |
Solvation: | -2.82484 |
Coulombic: | -33.8908 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 453.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.55 |
LogP (Chemaxon): | 7.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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