Chemical ID: 6279023

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)C(F)(F)F)C(=O)OCC
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

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Experimental Annotations

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Descriptor Annotations

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