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Chemical ID: 6999228
Chemical ID:
6999228
Name [?]:
3-(4-ethoxyphenyl)-5-[(4-nitrophenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
CCOc1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])SC2=O
InChi [?]:
InChI=1/C18H14N2O5S/c1-2-25-15-9-7-13(8-10-15)19-17(21)16(26-18(19)22)11-12-3-5-14(6-4-12)20(23)24/h3-11H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,20,17,19,6,8,5,9,14,15,7,18,4,13,11,25,10,21,12,26,22,23,3,24/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:20.5/rA:26nCCOCCCCCCNCOCCCCCCCCN+OO-SCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s13;s10s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O5S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.24928 |
Area: | 569.023 |
Solvation: | -8.97631 |
Coulombic: | -47.2467 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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