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Chemical ID: 4388965
Chemical ID:
4388965
Name [?]:
4-benzo[1,3]dioxol-5-yl-2-phenyl-thiazole
SMILES [?]:
c1ccc(cc1)c2nc(cs2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C16H11NO2S/c1-2-4-11(5-3-1)16-17-13(9-20-16)12-6-7-14-15(8-12)19-10-18-14/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,13,14,17,10,19,4,12,9,15,16,7,8,20,18,11/E:(2,3)(4,5)/rA:20nCCCCCCCNCCSCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s16;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11NO2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87161 |
Area: | 466.223 |
Solvation: | -2.78396 |
Coulombic: | -24.4911 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.33 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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