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Chemical ID: 6279584
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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