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Chemical ID: 5029395
Chemical ID:
5029395
Name [?]:
5-[(2,5-dimethoxyphenyl)methylene]-2-(p-tolyl)thiazol-4-one
SMILES [?]:
Cc1ccc(cc1)C2=NC(=O)C(=Cc3cc(ccc3OC)OC)S2
InChi [?]:
InChI=1/C19H17NO3S/c1-12-4-6-13(7-5-12)19-20-18(21)17(24-19)11-14-10-15(22-2)8-9-16(14)23-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,3,7,4,6,17,18,15,13,2,5,14,16,19,12,10,8,9,11,22,20,24/E:(4,5)(6,7)/rA:24nCCCCCCCCNCOCCCCCCCCOCOCS/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s16;s22;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.32795 |
Area: | 545.602 |
Solvation: | -4.31211 |
Coulombic: | -32.5946 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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