Chemical ID: 6830214

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc[nH+]c3)S2)C4CCCCC4
Chemical ID:
6830214
Name [?]:
3-cyclohexyl-2-phenylimino-5-(1H-pyridin-5-ylmethylene)thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc[nH+]c3)S2)C4CCCCC4
InChi [?]:
InChI=1/C21H21N3OS/c25-20-19(14-16-8-7-13-22-15-16)26-21(23-17-9-3-1-4-10-17)24(20)18-11-5-2-6-12-18/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,24,2,6,23,25,16,15,3,5,22,26,17,13,19,14,4,21,12,10,8,18,7,9,11,20/E:(3,4)(5,6)(9,10)(11,12)/rA:26nCCCCCCNCNCOCCCCCCN+CSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s8s12;s9;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N3OS+
All Atoms:48
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-22.1652
Area:526.782
Solvation:-35.3347
Coulombic:-16.2516
Bond Count [?]
All:29
Single:20
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:364.485
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.81
LogP (Chemaxon):4.87

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Descriptor Annotations

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