Chemical ID: 5412793

c1cc(ccc1C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)O)C#N
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

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Descriptor Annotations

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