Chemical ID: 6269110

c1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc4c(c3)OCCO4
Chemical ID:
6269110
Name [?]:
N-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazol-2-yl]-3-phenyl-prop-2-enamide
SMILES [?]:
c1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C20H16N2O3S/c23-19(9-6-14-4-2-1-3-5-14)22-20-21-16(13-26-20)15-7-8-17-18(12-15)25-11-10-24-17/h1-9,12-13H,10-11H2,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,18,19,8,25,24,22,15,4,17,14,20,21,9,12,13,11,10,26,23,16/E:(2,3)(4,5)/rA:26nCCCCCCCCCONCNCCSCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.46456
Area:559.666
Solvation:-4.52708
Coulombic:-44.1483
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:364.419
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.72
LogP (Chemaxon):4.35

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