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Chemical ID: 6220080
Chemical ID:
6220080
Name [?]:
methyl 4-[[4-(4-ethoxyphenyl)thiazol-2-yl]carbamoyl]benzoate
SMILES [?]:
CCOc1ccc(cc1)c2csc(n2)NC(=O)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C20H18N2O4S/c1-3-26-16-10-8-13(9-11-16)17-12-27-20(21-17)22-18(23)14-4-6-15(7-5-14)19(24)25-2/h4-12H,3H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,27,2,19,23,20,22,6,8,5,9,11,7,18,21,4,10,16,24,13,14,15,17,25,26,3,12/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCOCCCCCCCCSCNNCOCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0905 |
Area: | 623.326 |
Solvation: | -4.49268 |
Coulombic: | -55.261 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.1 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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