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Chemical ID: 6269110
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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