ChemDB: Chemical Search
Download
Chemical ID: 7141196
Chemical ID:
7141196
Name [?]:
2-(3,4-dimethylphenyl)imino-5-[(3-nitrophenyl)methylene]thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3cccc(c3)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C18H15N3O3S/c1-11-6-7-14(8-12(11)2)19-18-20-17(22)16(25-18)10-13-4-3-5-15(9-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,8,18,17,19,3,4,6,21,15,2,7,16,5,20,14,12,10,9,11,22,13,23,24,25/E:(23,24)/CRV:21.5/rA:25nCCCCCCCCNCNCOCCCCCCCCN+OO-S/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.38824 |
Area: | 554.864 |
Solvation: | -7.48335 |
Coulombic: | -40.9057 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.74 |
LogP (Chemaxon): | 5.24 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|