Chemical ID: 4424691

COc1ccccc1N2C(=O)C(=Cc3ccc(c(c3)[N+](=O)[O-])O)SC2=O
Chemical ID:
4424691
Name [?]:
5-[(4-hydroxy-3-nitro-phenyl)methylene]-3-(2-methoxyphenyl)-thiazolidine-2,4-dione
SMILES [?]:
COc1ccccc1N2C(=O)C(=Cc3ccc(c(c3)[N+](=O)[O-])O)SC2=O
InChi [?]:
InChI=1/C17H12N2O6S/c1-25-14-5-3-2-4-11(14)18-16(21)15(26-17(18)22)9-10-6-7-13(20)12(8-10)19(23)24/h2-9,20H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,15,16,19,13,14,8,18,17,3,12,10,25,9,20,23,11,26,21,22,2,24/E:(23,24)/CRV:19.5/rA:26nCOCCCCCCNCOCCCCCCCCN+OO-OSCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;s12;s9s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N2O6S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:2.88305
Area:547.396
Solvation:-10.8019
Coulombic:-61.8819
Bond Count [?]
All:28
Single:18
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:372.353
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.06
LogP (Chemaxon):3.17

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue