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Chemical ID: 7140060
Chemical ID:
7140060
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)O)O)S2
InChi [?]:
InChI=1/C18H16N2O3S/c1-2-11-3-6-13(7-4-11)19-18-20-17(23)16(24-18)10-12-5-8-14(21)15(22)9-12/h3-10,21-22H,2H2,1H3,(H,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,17,5,7,18,21,15,3,16,6,19,20,14,12,10,9,11,23,22,13,24/E:(3,4)(6,7)/rA:24nCCCCCCCCNCNCOCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s19;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O3S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.62225 |
Area: | 544.314 |
Solvation: | -3.98561 |
Coulombic: | -61.2269 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.397 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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