ChemDB: Chemical Search
Download
Chemical ID: 5149389
Chemical ID:
5149389
Name [?]:
2-(4-methoxyphenyl)imino-5-(3-pyridylmethylene)thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3cccnc3)S2
InChi [?]:
InChI=1/C16H13N3O2S/c1-21-13-6-4-12(5-7-13)18-16-19-15(20)14(22-16)9-11-3-2-8-17-10-11/h2-10H,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,18,17,5,7,4,8,19,15,21,16,6,3,14,12,10,20,9,11,13,2,22/E:(4,5)(6,7)/rA:22nCOCCCCCCNCNCOCCCCCCNCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.48038 |
Area: | 501.643 |
Solvation: | -4.0607 |
Coulombic: | -39.252 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.79 |
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 |
---|