Chemical ID: 5045309

COc1cc(ccc1OC(=O)Cc2ccccc2)C(=S)N3CCOCC3
Chemical ID:
5045309
Name [?]:
(2-methoxy-4-morpholinocarbothioyl-phenyl) 2-phenylacetate
SMILES [?]:
COc1cc(ccc1OC(=O)Cc2ccccc2)C(=S)N3CCOCC3
InChi [?]:
InChI=1/C20H21NO4S/c1-23-18-14-16(20(26)21-9-11-24-12-10-21)7-8-17(18)25-19(22)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,6,7,22,26,23,25,12,4,13,5,8,3,10,19,21,11,2,24,9,20/E:(3,4)(5,6)(9,10)(11,12)/rA:26nCOCCCCCCOCOCCCCCCCCSNCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s5;d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21NO4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.36787
Area:582.669
Solvation:-5.19887
Coulombic:-42.211
Bond Count [?]
All:28
Single:20
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:371.451
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.06
LogP (Chemaxon):2.67

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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