ChemDB: Chemical Search
Download
Chemical ID: 7141042
Chemical ID:
7141042
Name [?]:
5-[(3-bromophenyl)methylene]-2-(o-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccccc1N=C2NC(=O)C(=Cc3cccc(c3)Br)S2
InChi [?]:
InChI=1/C17H13BrN2OS/c1-11-5-2-3-8-14(11)19-17-20-16(21)15(22-17)10-12-6-4-7-13(18)9-12/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,5,17,3,16,18,6,20,14,2,15,19,7,13,11,9,21,8,10,12,22/rA:22nCCCCCCCNCNCOCCCCCCCCBrS/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2OS |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1035 |
Area: | 514.618 |
Solvation: | -1.76189 |
Coulombic: | -30.6096 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 373.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 5.61 |
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 |
---|