Chemical ID: 6266855

CCOc1ccc(cc1)c2c(sc(n2)NC(=O)c3ccc4c(c3)OCCO4)C
Chemical ID:
6266855
Name [?]:
N-[4-(4-ethoxyphenyl)-5-methyl-thiazol-2-yl]-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide
SMILES [?]:
CCOc1ccc(cc1)c2c(sc(n2)NC(=O)c3ccc4c(c3)OCCO4)C
InChi [?]:
InChI=1/C21H20N2O4S/c1-3-25-16-7-4-14(5-8-16)19-13(2)28-21(22-19)23-20(24)15-6-9-17-18(12-15)27-11-10-26-17/h4-9,12H,3,10-11H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,2,6,8,19,5,9,20,26,25,23,11,7,18,4,21,22,10,16,13,14,15,17,3,27,24,12/E:(4,5)(7,8)/rA:28nCCOCCCCCCCCSCNNCOCCCCCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.1271
Area:611.551
Solvation:-5.16164
Coulombic:-51.0635
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:396.461
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.64
LogP (Chemaxon):3.85

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Descriptor Annotations

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