Chemical ID: 6034225

COc1ccc(cc1)CC(=O)N2CCSC2c3ccc4c(c3)OCCO4
Chemical ID:
6034225
Name [?]:
1-[2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazolidin-3-yl]-2-(4-methoxyphenyl)-ethanone
SMILES [?]:
COc1ccc(cc1)CC(=O)N2CCSC2c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C20H21NO4S/c1-23-16-5-2-14(3-6-16)12-19(22)21-8-11-26-20(21)15-4-7-17-18(13-15)25-10-9-24-17/h2-7,13,20H,8-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,18,4,8,19,13,25,24,14,9,22,6,17,3,20,21,10,16,12,11,2,26,23,15/E:(2,3)(5,6)/rA:26cCOCCCCCCCCONCCSCCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21NO4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:8.24204
Area:566.408
Solvation:-5.91817
Coulombic:-40.5221
Bond Count [?]
All:29
Single:22
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:371.451
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.13
LogP (Chemaxon):2.67

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Descriptor Annotations

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