ChemDB: Chemical Search
Download
Chemical ID: 6135580
Chemical ID:
6135580
Name [?]:
3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CN2C(=O)CC(SC2=Nc3ccccc3)C(=O)N
InChi [?]:
InChI=1/C20H21N3O4S/c1-26-15-9-8-13(10-16(15)27-2)12-23-18(24)11-17(19(21)25)28-20(23)22-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H2,21,25)
InChi Info:
AuxInfo=1/1/N:1,10,23,22,24,21,25,5,4,7,15,11,6,20,3,8,16,13,26,18,28,19,12,14,27,2,9,17/E:(4,5)(6,7)/rA:28cCOCCCCCCOCCNCOCCSCNCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s15;s16;s12s17;w18;s19;s20;d21;s22;d23;d20s24;s16;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.7695 |
Area: | 579.966 |
Solvation: | -6.72966 |
Coulombic: | -60.8965 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.465 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.05 |
LogP (Chemaxon): | 2.74 |
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 |
---|