Chemical ID: 4302182

Cc1cccc(c1C)N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S
Chemical ID:
4302182
Name [?]:
3-(2,3-dimethylphenyl)-5-[(2-nitrophenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1C)N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S
InChi [?]:
InChI=1/C18H14N2O3S2/c1-11-6-5-9-14(12(11)2)19-17(21)16(25-18(19)24)10-13-7-3-4-8-15(13)20(22)23/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,16,17,4,3,15,18,5,13,2,7,14,6,19,12,10,24,9,20,11,21,22,25,23/E:(22,23)/CRV:20.5/rA:25nCCCCCCCCNCOCCCCCCCCN+OO-SCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s12;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2O3S2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.53877
Area:541.626
Solvation:-6.00187
Coulombic:-33.1046
Bond Count [?]
All:27
Single:17
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:370.447
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.82
LogP (Chemaxon):5.38

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