ChemDB: Chemical Search
Download
Chemical ID: 4899694
Chemical ID:
4899694
Name [?]:
N-(5-benzylthiazol-2-yl)-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Nc2ncc(s2)Cc3ccccc3
InChi [?]:
InChI=1/C20H20N2O4S/c1-24-16-10-14(11-17(25-2)18(16)26-3)19(23)22-20-21-12-15(27-20)9-13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,12,10,25,24,26,23,27,21,4,6,18,22,5,19,3,7,8,13,16,17,15,14,2,11,9,20/E:(1,2)(5,6)(7,8)(10,11)(16,17)(24,25)/rA:27nCOCCCCCCOCOCCONCNCCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.82281 |
Area: | 608.627 |
Solvation: | -7.39286 |
Coulombic: | -47.9351 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.29 |
LogP (Chemaxon): | 3.29 |
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 |
---|