ChemDB: Chemical Search
Download
Chemical ID: 5588887
Chemical ID:
5588887
Name [?]:
3-chloro-N-[(4-methylsulfanylphenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
CSc1ccc(cc1)C=NNC(=O)CNC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C17H16ClN3O2S/c1-24-15-7-5-12(6-8-15)10-20-21-16(22)11-19-17(23)13-3-2-4-14(18)9-13/h2-10H,11H2,1H3,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,5,7,4,8,23,9,14,6,18,22,3,12,16,24,15,10,11,13,17,2/E:(5,6)(7,8)/rA:24nCSCCCCCCCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7917 |
Area: | 594.46 |
Solvation: | -4.0698 |
Coulombic: | -42.4608 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 361.847 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.53 |
LogP (Chemaxon): | 3.34 |
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 |
---|