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Chemical ID: 6279599
Chemical ID:
6279599
Name [?]:
ethyl 2-[6-bromo-2-(4-tert-butylbenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(C)(C)C)Br
InChi [?]:
InChI=1/C22H23BrN2O3S/c1-5-28-19(26)13-25-17-11-10-16(23)12-18(17)29-21(25)24-20(27)14-6-8-15(9-7-14)22(2,3)4/h6-12H,5,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,2,20,24,21,23,10,9,12,6,19,22,11,8,13,4,17,15,25,29,16,7,5,18,3,14/E:(2,3,4)(6,7)(8,9)/rA:29nCCOCOCNCCCCCCSCNCOCCCCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23BrN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7284 |
Area: | 633.416 |
Solvation: | -3.10699 |
Coulombic: | -44.6694 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 475.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.59 |
LogP (Chemaxon): | 6.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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