ChemDB: Chemical Search
Download
Chemical ID: 4843337
Chemical ID:
4843337
Name [?]:
N-(3-ethoxyphenyl)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCOc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3F)S2)Cc4ccc(cc4)OC
InChi [?]:
InChI=1/C27H26FN3O4S/c1-3-35-21-8-6-7-19(15-21)29-26(33)24-16-25(32)31(17-18-11-13-20(34-2)14-12-18)27(36-24)30-23-10-5-4-9-22(23)28/h4-15,24H,3,16-17H2,1-2H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,36,2,23,22,6,7,5,24,21,30,34,31,33,9,14,28,29,8,32,4,25,20,13,15,11,18,26,10,19,17,16,12,35,3,27/E:(11,12)(13,14)/rA:36cCCOCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s25;s13s18;s17;s28;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26FN3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0864 |
Area: | 723.231 |
Solvation: | -6.99433 |
Coulombic: | -61.0794 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 507.578 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.98 |
LogP (Chemaxon): | 5.63 |
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 |
---|