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Chemical ID: 7141105
Chemical ID:
7141105
Name [?]:
2-(4-methoxyphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)S2
InChi [?]:
InChI=1/C20H20N2O5S/c1-24-14-7-5-13(6-8-14)21-20-22-19(23)17(28-20)11-12-9-15(25-2)18(27-4)16(10-12)26-3/h5-11H,1-4H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,23,27,25,5,7,4,8,21,17,15,16,6,3,20,18,14,19,12,10,9,11,13,2,22,26,24,28/E:(2,3)(5,6)(7,8)(9,10)(15,16)(25,26)/rA:28nCOCCCCCCNCNCOCCCCCCCCOCOCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s18;s26;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O5S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.59864 |
Area: | 580.859 |
Solvation: | -7.92283 |
Coulombic: | -56.1463 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.35 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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