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Chemical ID: 4841259
Chemical ID:
4841259
Name [?]:
2-(4-hydroxyphenyl)amino-5-(p-tolylmethylene)thiazol-4-one
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)N=C(S2)Nc3ccc(cc3)O
InChi [?]:
InChI=1/C17H14N2O2S/c1-11-2-4-12(5-3-11)10-15-16(21)19-17(22-15)18-13-6-8-14(20)9-7-13/h2-10,20H,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,17,21,18,20,8,2,5,16,19,9,10,13,15,12,22,11,14/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCCCCCONCSNCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;d12;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67523 |
Area: | 502.874 |
Solvation: | -2.89662 |
Coulombic: | -45.7338 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 310.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.96 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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