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Chemical ID: 6279393
Chemical ID:
6279393
Name [?]:
ethyl 2-[6-chloro-2-(3,5-dimethoxybenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(cc(c3)OC)OC)Cl
InChi [?]:
InChI=1/C20H19ClN2O5S/c1-4-28-18(24)11-23-16-6-5-13(21)9-17(16)29-20(23)22-19(25)12-7-14(26-2)10-15(8-12)27-3/h5-10H,4,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,28,2,10,9,24,20,12,22,6,19,11,23,21,8,13,4,17,15,29,16,7,5,18,25,27,3,14/E:(2,3)(7,8)(14,15)(26,27)/rA:29nCCOCOCNCCCCCCSCNCOCCCCCCOCOCCl/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;s21;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81681 |
Area: | 629.869 |
Solvation: | -5.92992 |
Coulombic: | -55.7406 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.894 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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