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Chemical ID: 4295946
Chemical ID:
4295946
Name [?]:
3-(3-methoxyphenyl)-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cccc(c1)N2C(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)SC2=S
InChi [?]:
InChI=1/C20H19NO5S2/c1-23-14-7-5-6-13(11-14)21-19(22)17(28-20(21)27)10-12-8-15(24-2)18(26-4)16(9-12)25-3/h5-11H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,25,23,5,6,4,19,15,13,8,14,7,3,18,16,12,17,10,27,9,11,2,20,24,22,28,26/E:(2,3)(8,9)(15,16)(24,25)/rA:28nCOCCCCCCNCOCCCCCCCCOCOCOCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s16;s24;s12;s9s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO5S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.75654 |
Area: | 606.603 |
Solvation: | -7.40854 |
Coulombic: | -47.2278 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.501 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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