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Chemical ID: 7144842
Chemical ID:
7144842
Name [?]:
4-[5-[(4-formylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-hydroxy-benzoic acid
SMILES [?]:
c1cc(ccc1C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)O)C(=O)O)C=O
InChi [?]:
InChI=1/C18H11NO5S2/c20-9-11-3-1-10(2-4-11)7-15-16(22)19(18(25)26-15)12-5-6-13(17(23)24)14(21)8-12/h1-9,21H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,17,7,20,25,6,3,15,18,19,8,9,22,12,11,26,21,10,23,24,13,14/E:(1,2)(3,4)(23,24)/rA:26nCCCCCCCCCONCSSCCCCCCOCOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s18;d22;s22;s3;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11NO5S2 |
All Atoms: | 37 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3544 |
Area: | 577.128 |
Solvation: | -5.0738 |
Coulombic: | -68.3738 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.416 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.5 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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