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Chemical ID: 5412793
Chemical ID:
5412793
Name [?]:
4-[5-[(4-cyanophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(ccc1C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)O)C#N
InChi [?]:
InChI=1/C18H10N2O3S2/c19-10-12-3-1-11(2-4-12)9-15-16(21)20(18(24)25-15)14-7-5-13(6-8-14)17(22)23/h1-9H,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,17,19,16,20,7,24,6,3,18,15,8,9,21,12,25,11,10,22,23,13,14/E:(1,2)(3,4)(5,6)(7,8)(22,23)/rA:25nCCCCCCCCCONCSSCCCCCCCOOCN/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s18;d21;s21;s3;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H10N2O3S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2608 |
Area: | 565.2 |
Solvation: | -2.86921 |
Coulombic: | -50.5125 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.73 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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