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Chemical ID: 5301273
Chemical ID:
5301273
Name [?]:
5-[(2,3-dimethoxyphenyl)methylene]-2-(o-tolylamino)thiazol-4-one
SMILES [?]:
Cc1ccccc1NC2=NC(=O)C(=Cc3cccc(c3OC)OC)S2
InChi [?]:
InChI=1/C19H18N2O3S/c1-12-7-4-5-9-14(12)20-19-21-18(22)16(25-19)11-13-8-6-10-15(23-2)17(13)24-3/h4-11H,1-3H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,24,22,4,5,17,3,16,6,18,14,2,15,7,19,13,20,11,9,8,10,12,23,21,25/rA:25nCCCCCCCNCNCOCCCCCCCCOCOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;s19;s23;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39189 |
Area: | 550.049 |
Solvation: | -4.35934 |
Coulombic: | -44.8367 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.14 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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