Chemical ID: 5801448

c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C3C(=O)N(C(=O)S3)c4ccc(cc4)Cl
Chemical ID:
5801448
Name [?]:
3-(4-chlorophenyl)-5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C3C(=O)N(C(=O)S3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H11ClN2O5S/c21-13-4-6-14(7-5-13)22-19(24)18(29-20(22)25)11-16-8-9-17(28-16)12-2-1-3-15(10-12)23(26)27/h1-11H
InChi Info:
AuxInfo=1/0/N:1,2,6,25,27,24,28,12,11,4,15,3,26,23,5,13,10,16,17,20,29,19,7,18,21,8,9,14,22/E:(4,5)(6,7)(26,27)/CRV:23.5/rA:29nCCCCCCN+OO-CCCCOCCCONCOSCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s10s13;s13;w15;s16;d17;s17;s19;d20;s16s20;s19;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H11ClN2O5S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:5.64118
Area:582.212
Solvation:-8.91413
Coulombic:-46.0602
Bond Count [?]
All:32
Single:20
Double:12
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:426.831
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.19
LogP (Chemaxon):4.62

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Descriptor Annotations

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