Chemical ID: 6135294

COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccc(cc3)Cl)Cc4ccc(cc4)Cl
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue