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Chemical ID: 7318837
Chemical ID:
7318837
Name [?]:
ethyl 2-[2-[1-(phenylcarbamoyl)ethylsulfanyl]thiazol-4-yl]acetate
SMILES [?]:
CCOC(=O)Cc1csc(n1)SC(C)C(=O)Nc2ccccc2
InChi [?]:
InChI=1/C16H18N2O3S2/c1-3-21-14(19)9-13-10-22-16(18-13)23-11(2)15(20)17-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,14,2,21,20,22,19,23,6,8,13,18,7,4,15,10,17,11,5,16,3,9,12/E:(5,6)(7,8)/rA:23cCCOCOCCCSCNSCCCONCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;s7d10;s10;s12;s13;s13;d15;s15;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2O3S2 |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.85511 |
Area: | 571.356 |
Solvation: | -4.4288 |
Coulombic: | -43.8034 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 350.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.23 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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