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Chemical ID: 4180026
Chemical ID:
4180026
Name [?]:
6,7-dimethoxy-3-[4-(4-methoxyphenyl)thiazol-2-yl]amino-3H-isobenzofuran-1-one
SMILES [?]:
COc1ccc(cc1)c2csc(n2)NC3c4ccc(c(c4C(=O)O3)OC)OC
InChi [?]:
InChI=1/C20H18N2O5S/c1-24-12-6-4-11(5-7-12)14-10-28-20(21-14)22-18-13-8-9-15(25-2)17(26-3)16(13)19(23)27-18/h4-10,18H,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,28,26,5,7,4,8,17,18,10,6,3,16,9,19,21,20,15,22,12,13,14,23,2,27,25,24,11/E:(4,5)(6,7)/rA:28cCOCCCCCCCCSCNNCCCCCCCCOOOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;s15s22;s20;s25;s19;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.78248 |
Area: | 610.162 |
Solvation: | -7.47157 |
Coulombic: | -58.2266 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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