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Chemical ID: 6272566
Chemical ID:
6272566
Name [?]:
N-[6-bromo-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-4-butoxy-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)Br)CCOCC
InChi [?]:
InChI=1/C22H25BrN2O3S/c1-3-5-13-28-18-9-6-16(7-10-18)21(26)24-22-25(12-14-27-4-2)19-11-8-17(23)15-20(19)29-22/h6-11,15H,3-5,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,28,3,8,10,19,7,11,18,25,4,26,21,9,20,6,17,22,12,15,24,14,16,13,27,5,23/E:(6,7)(9,10)/rA:29nCCCCOCCCCCCCONCNCCCCCCSBrCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;s16;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25BrN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8335 |
Area: | 663.448 |
Solvation: | -3.7527 |
Coulombic: | -41.7131 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 477.416 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.14 |
LogP (Chemaxon): | 6.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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