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Chemical ID: 7132100
Chemical ID:
7132100
Name [?]:
5-[(2,4-dimethoxyphenyl)methylene]-3-(3-hydroxyphenyl)-thiazolidine-2,4-dione
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)N(C(=O)S2)c3cccc(c3)O
InChi [?]:
InChI=1/C18H15NO5S/c1-23-14-7-6-11(15(10-14)24-2)8-16-17(21)19(18(22)25-16)12-4-3-5-13(20)9-12/h3-10,20H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,21,20,22,5,4,11,24,8,6,19,23,3,7,12,13,16,15,25,14,17,2,9,18/rA:25nCOCCCCCCOCCCCONCOSCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO5S |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.33895 |
Area: | 549.059 |
Solvation: | -5.38752 |
Coulombic: | -58.0198 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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