Chemical ID: 4179989

c1ccc(cc1)C=C2C(=O)NC(=NNc3ccc(cc3)[N+](=O)[O-])S2
Chemical ID:
4179989
Name [?]:
5-benzylidene-2-(4-nitrophenyl)aminoimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)NC(=NNc3ccc(cc3)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C16H12N4O3S/c21-15-14(10-11-4-2-1-3-5-11)24-16(17-15)19-18-12-6-8-13(9-7-12)20(22)23/h1-10,18H,(H,17,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,20,17,19,7,4,15,18,8,9,12,11,14,13,21,10,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:20.5/rA:24nCCCCCCCCCONCNNCCCCCCN+OO-S/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;w12;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12N4O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:5.5048
Area:550.568
Solvation:-8.25941
Coulombic:-44.3522
Bond Count [?]
All:26
Single:16
Double:10
Rotors:4
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:340.358
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.83
LogP (Chemaxon):3.86

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