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Chemical ID: 4346091
Chemical ID:
4346091
Name [?]:
2-(2,3-dimethylphenyl)amino-5-[(3-methoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
Cc1cccc(c1C)NC2=NC(=O)C(=Cc3cccc(c3)OC)S2
InChi [?]:
InChI=1/C19H18N2O2S/c1-12-6-4-9-16(13(12)2)20-19-21-18(22)17(24-19)11-14-7-5-8-15(10-14)23-3/h4-11H,1-3H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,23,4,18,3,17,19,5,21,15,2,7,16,20,6,14,12,10,9,11,13,22,24/rA:24nCCCCCCCCNCNCOCCCCCCCCOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3743 |
Area: | 540.412 |
Solvation: | -3.13598 |
Coulombic: | -37.1887 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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