ChemDB: Chemical Search
Download
Chemical ID: 6135294
Chemical ID:
6135294
Name [?]:
N-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccc(cc3)Cl)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C25H21Cl2N3O3S/c1-33-21-12-10-20(11-13-21)29-25-30(15-16-2-4-17(26)5-3-16)23(31)14-22(34-25)24(32)28-19-8-6-18(27)7-9-19/h2-13,22H,14-15H2,1H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,29,33,30,32,22,24,21,25,5,7,4,8,14,27,28,31,23,20,6,3,15,12,17,10,34,26,19,9,11,13,18,2,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:34cCOCCCCCCNCNCOCCSCONCCCCCCClCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s11;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21Cl2N3O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.299 |
Area: | 728.829 |
Solvation: | -4.92172 |
Coulombic: | -51.0395 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 514.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.73 |
LogP (Chemaxon): | 6.43 |
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 |
---|