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Chemical ID: 7318091
Chemical ID:
7318091
Name [?]:
ethyl 2-[2-[(4-acetamidophenyl)carbamoylmethylsulfanyl]thiazol-4-yl]acetate
SMILES [?]:
CCOC(=O)Cc1csc(n1)SCC(=O)Nc2ccc(cc2)NC(=O)C
InChi [?]:
InChI=1/C17H19N3O4S2/c1-3-24-16(23)8-14-9-25-17(20-14)26-10-15(22)19-13-6-4-12(5-7-13)18-11(2)21/h4-7,9H,3,8,10H2,1-2H3,(H,18,21)(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,26,2,19,21,18,22,6,8,13,24,20,17,7,14,4,10,23,16,11,25,15,5,3,9,12/E:(4,5)(6,7)/rA:26nCCOCOCCCSCNSCCONCCCCCCNCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;s7d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O4S2 |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81236 |
Area: | 635.307 |
Solvation: | -6.07032 |
Coulombic: | -60.3302 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 393.483 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.77 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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