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Chemical ID: 5619447
Chemical ID:
5619447
Name [?]:
5-[(4-methoxyphenyl)methylene]-2-phenyl-thiazol-4-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)N=C(S2)c3ccccc3
InChi [?]:
InChI=1/C17H13NO2S/c1-20-14-9-7-12(8-10-14)11-15-16(19)18-17(21-15)13-5-3-2-4-6-13/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,5,7,4,8,9,6,16,3,10,11,14,13,12,2,15/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCOCCCCCCCCCONCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;d13;s10s14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20216 |
Area: | 485.171 |
Solvation: | -2.92711 |
Coulombic: | -26.6759 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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