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Chemical ID: 4856070
Chemical ID:
4856070
Name [?]:
3-(3-hydroxyphenyl)-5-[(2-methoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1ccccc1C=C2C(=O)N(C(=S)S2)c3cccc(c3)O
InChi [?]:
InChI=1/C17H13NO3S2/c1-21-14-8-3-2-5-11(14)9-15-16(20)18(17(22)23-15)12-6-4-7-13(19)10-12/h2-10,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,19,7,18,20,4,9,22,8,17,21,3,10,11,14,13,23,12,2,15,16/rA:23nCOCCCCCCCCCONCSSCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO3S2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48823 |
Area: | 522.209 |
Solvation: | -3.56699 |
Coulombic: | -42.9726 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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