ChemDB: Chemical Search
Download
Chemical ID: 7455683
Chemical ID:
7455683
Name [?]:
N-[5-(4-methoxyphenyl)-3H-1,3,4-thiadiazol-2-ylidene]furan-2-carboxamide
SMILES [?]:
COc1ccc(cc1)c2n[nH]c(=NC(=O)c3ccco3)s2
InChi [?]:
InChI=1/C14H11N3O3S/c1-19-10-6-4-9(5-7-10)13-16-17-14(21-13)15-12(18)11-3-2-8-20-11/h2-8H,1H3,(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,18,17,5,7,4,8,19,6,3,16,14,9,12,13,10,11,15,2,20,21/E:(4,5)(6,7)/rA:21nCOCCCCCCCNNCNCOCCCCOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;w12;s13;d14;s14;d16;s17;d18;s16s19;s9s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.91796 |
Area: | 497.68 |
Solvation: | -3.52405 |
Coulombic: | -44.0778 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 301.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.91 |
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 |
---|