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Chemical ID: 6219968
Chemical ID:
6219968
Name [?]:
methyl 4-[[4-(4-propoxyphenyl)thiazol-2-yl]carbamoyl]benzoate
SMILES [?]:
CCCOc1ccc(cc1)c2csc(n2)NC(=O)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C21H20N2O4S/c1-3-12-27-17-10-8-14(9-11-17)18-13-28-21(22-18)23-19(24)15-4-6-16(7-5-15)20(25)26-2/h4-11,13H,3,12H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,2,20,24,21,23,7,9,6,10,3,12,8,19,22,5,11,17,25,14,15,16,18,26,27,4,13/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCOCCCCCCCCSCNNCOCCCCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7765 |
Area: | 647.979 |
Solvation: | -4.42297 |
Coulombic: | -55.7363 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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