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Chemical ID: 4193107
Chemical ID:
4193107
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-3-(3-methoxyphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1cccc(c1)N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S
InChi [?]:
InChI=1/C17H13NO4S2/c1-22-12-4-2-3-11(9-12)18-16(21)15(24-17(18)23)8-10-5-6-13(19)14(20)7-10/h2-9,19-20H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,15,16,19,13,8,14,7,3,17,18,12,10,23,9,21,20,11,2,24,22/rA:24nCOCCCCCCNCOCCCCCCCCOOSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s12;s9s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO4S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43317 |
Area: | 538.797 |
Solvation: | -5.03676 |
Coulombic: | -57.7906 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 359.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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