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Chemical ID: 7143562
Chemical ID:
7143562
Name [?]:
3-[5-(m-tolylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
Cc1cccc(c1)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C18H13NO3S2/c1-11-4-2-5-12(8-11)9-15-16(20)19(18(23)24-15)14-7-3-6-13(10-14)17(21)22/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,4,18,3,5,19,17,7,8,21,2,6,20,16,9,10,22,13,12,11,23,24,14,15/E:(21,22)/rA:24nCCCCCCCCCCONCSSCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;d17;s18;d19;d16s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13NO3S2 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.397 |
Area: | 551.121 |
Solvation: | -2.38103 |
Coulombic: | -47.7055 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 355.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.44 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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