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Chemical ID: 5841711
Chemical ID:
5841711
Name [?]:
2-[(3-ethoxy-4-methoxy-phenyl)methyleneaminoamino]thiazol-4-one
SMILES [?]:
CCOc1cc(ccc1OC)C=NNC2=NC(=O)CS2
InChi [?]:
InChI=1/C13H15N3O3S/c1-3-19-11-6-9(4-5-10(11)18-2)7-14-16-13-15-12(17)8-20-13/h4-7H,3,8H2,1-2H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,2,7,8,5,12,19,6,9,4,17,15,13,16,14,18,10,3,20/rA:20nCCOCCCCCCOCCNNCNCOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;w12;s13;s14;d15;s16;d17;s17;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N3O3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.98105 |
Area: | 497.873 |
Solvation: | -6.46578 |
Coulombic: | -37.7446 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.31 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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