Chemical ID: 6639457

COc1ccccc1N2C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])SC2=O
Chemical ID:
6639457
Name [?]:
3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
COc1ccccc1N2C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])SC2=O
InChi [?]:
InChI=1/C17H12N2O5S/c1-24-14-5-3-2-4-13(14)18-16(20)15(25-17(18)21)10-11-6-8-12(9-7-11)19(22)23/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,15,19,16,18,13,14,17,8,3,12,10,24,9,20,11,25,21,22,2,23/E:(6,7)(8,9)(22,23)/CRV:19.5/rA:25nCOCCCCCCNCOCCCCCCCCN+OO-SCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s12;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N2O5S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:4.59083
Area:536.037
Solvation:-8.81009
Coulombic:-47.8752
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:356.354
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.83
LogP (Chemaxon):3.46

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