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Chemical ID: 6283874
Chemical ID:
6283874
Name [?]:
N-(6-bromo-3-ethyl-benzothiazol-2-ylidene)-3-methoxy-naphthalene-2-carboxamide
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4cc3OC)Br
InChi [?]:
InChI=1/C21H17BrN2O2S/c1-3-24-17-9-8-15(22)12-19(17)27-21(24)23-20(25)16-10-13-6-4-5-7-14(13)11-18(16)26-2/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,19,20,18,21,6,5,16,23,8,17,22,7,15,4,24,9,13,11,27,12,3,14,25,10/rA:27nCCNCCCCCCSCNCOCCCCCCCCCCOCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;s19;d20;s17s21;d22;d15s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17BrN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8611 |
Area: | 568.138 |
Solvation: | -3.34233 |
Coulombic: | -32.4334 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 441.342 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.25 |
LogP (Chemaxon): | 6.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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