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Chemical ID: 6278905
Chemical ID:
6278905
Name [?]:
ethyl 2-[6-methyl-2-(2-oxochromen-3-yl)carbonylimino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)C
InChi [?]:
InChI=1/C22H18N2O5S/c1-3-28-19(25)12-24-16-9-8-13(2)10-18(16)30-22(24)23-20(26)15-11-14-6-4-5-7-17(14)29-21(15)27/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,23,24,22,25,10,9,12,20,6,11,21,19,8,26,13,4,17,28,15,16,7,5,18,29,3,27,14/rA:30nCCOCOCNCCCCCCSCNCOCCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;d19;s20;s21;d22;s23;d24;d21s25;s26;s19s27;d28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97969 |
Area: | 603.301 |
Solvation: | -5.10283 |
Coulombic: | -60.0339 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.08 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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