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Chemical ID: 7140070
Chemical ID:
7140070
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-2-(2,4-dimethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(c(c3)O)O)S2
InChi [?]:
InChI=1/C18H16N2O5S/c1-24-11-4-5-12(15(9-11)25-2)19-18-20-17(23)16(26-18)8-10-3-6-13(21)14(22)7-10/h3-9,21-22H,1-2H3,(H,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,10,19,4,5,20,23,17,8,18,3,6,21,22,7,16,14,12,11,13,25,24,15,2,9,26/rA:26nCOCCCCCCOCNCNCOCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O5S |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.26592 |
Area: | 566.721 |
Solvation: | -6.90211 |
Coulombic: | -73.582 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.396 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.54 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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