Chemical ID: 6279584

CCCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)Br)CC(=O)OCC
Chemical ID:
6279584
Name [?]:
ethyl 2-[6-bromo-2-(4-pentoxybenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)Br)CC(=O)OCC
InChi [?]:
InChI=1/C23H25BrN2O4S/c1-3-5-6-13-30-18-10-7-16(8-11-18)22(28)25-23-26(15-21(27)29-4-2)19-12-9-17(24)14-20(19)31-23/h7-12,14H,3-6,13,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,30,3,4,9,11,20,8,12,19,5,22,26,10,21,7,18,23,27,13,16,25,15,17,28,14,29,6,24/E:(7,8)(10,11)/rA:31nCCCCCOCCCCCCCONCNCCCCCCSBrCCOOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;s17;s26;d27;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25BrN2O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.9995
Area:695.438
Solvation:-4.3864
Coulombic:-51.2893
Bond Count [?]
All:33
Single:24
Double:9
Rotors:11
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:505.426
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.6
LogP (Chemaxon):6.68

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Descriptor Annotations

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