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Chemical ID: 7141525
Chemical ID:
7141525
Name [?]:
3-(3-acetylphenyl)-5-[(3,4-dihydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CC(=O)c1cccc(c1)N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S
InChi [?]:
InChI=1/C18H13NO4S2/c1-10(20)12-3-2-4-13(9-12)19-17(23)16(25-18(19)24)8-11-5-6-14(21)15(22)7-11/h2-9,21-22H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,16,17,20,14,9,2,15,4,8,18,19,13,11,24,10,3,22,21,12,25,23/rA:25nCCOCCCCCCNCOCCCCCCCCOOSCS/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s13;s10s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13NO4S2 |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.16499 |
Area: | 562.518 |
Solvation: | -4.89796 |
Coulombic: | -57.9707 |
Bond Count [?]
All: | 27 |
Single: | 17 |
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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