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Chemical ID: 6279023
Chemical ID:
6279023
Name [?]:
ethyl 3-(ethoxycarbonylmethyl)-2-[3-(trifluoromethyl)benzoyl]imino-benzothiazole-6-carboxylate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)C(F)(F)F)C(=O)OCC
InChi [?]:
InChI=1/C22H19F3N2O5S/c1-3-31-18(28)12-27-16-9-8-14(20(30)32-4-2)11-17(16)33-21(27)26-19(29)13-6-5-7-15(10-13)22(23,24)25/h5-11H,3-4,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,32,21,20,22,10,9,24,12,6,19,11,23,8,13,4,17,29,15,25,26,27,28,16,7,5,18,30,3,31,14/E:(23,24,25)/rA:33nCCOCOCNCCCCCCSCNCOCCCCCCCFFFCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s11;d29;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19F3N2O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6721 |
Area: | 667.687 |
Solvation: | -5.02005 |
Coulombic: | -80.8285 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 480.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.26 |
LogP (Chemaxon): | 5.31 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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