Chemical ID: 6279599

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(C)(C)C)Br
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

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Descriptor Annotations

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