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Chemical ID: 7141528
Chemical ID:
7141528
Name [?]:
3-[5-[(3,4-dihydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S)C(=O)O
InChi [?]:
InChI=1/C18H13NO5S2/c1-9-2-4-11(17(23)24)8-12(9)19-16(22)15(26-18(19)25)7-10-3-5-13(20)14(21)6-10/h2-8,20-21H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,14,4,15,18,12,6,2,13,5,7,16,17,11,9,24,22,8,20,19,10,25,26,23,21/E:(23,24)/rA:26nCCCCCCCNCOCCCCCCCCOOSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s16;s11;s8s21;d22;s5;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13NO5S2 |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.70368 |
Area: | 572.908 |
Solvation: | -4.61903 |
Coulombic: | -77.9899 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.85 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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