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Chemical ID: 6219969
Chemical ID:
6219969
Name [?]:
methyl 4-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]carbamoyl]benzoate
SMILES [?]:
COc1ccc(cc1OC)c2csc(n2)NC(=O)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C20H18N2O5S/c1-25-16-9-8-14(10-17(16)26-2)15-11-28-20(21-15)22-18(23)12-4-6-13(7-5-12)19(24)27-3/h4-11H,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,28,20,24,21,23,5,4,7,12,19,22,6,11,3,8,17,25,14,15,16,18,26,2,9,27,13/E:(4,5)(6,7)/rA:28nCOCCCCCCOCCCSCNNCOCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.04468 |
Area: | 630.714 |
Solvation: | -6.72318 |
Coulombic: | -61.0822 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 398.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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