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Chemical ID: 6269093
Chemical ID:
6269093
Name [?]:
N-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazol-2-yl]-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C19H16N2O3S/c1-12-2-4-13(5-3-12)18(22)21-19-20-15(11-25-19)14-6-7-16-17(10-14)24-9-8-23-16/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,17,18,24,23,21,14,2,5,16,13,19,20,8,11,12,10,9,25,22,15/E:(2,3)(4,5)/rA:25nCCCCCCCCONCNCCSCCCCCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83756 |
Area: | 551.544 |
Solvation: | -3.95104 |
Coulombic: | -44.6128 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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