Chemical ID: 4846228

COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)N
Chemical ID:
4846228
Name [?]:
3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)N
InChi [?]:
InChI=1/C20H21N3O3S/c1-26-16-9-7-14(8-10-16)11-12-23-18(24)13-17(19(21)25)27-20(23)22-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H2,21,25)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,5,7,4,8,9,10,14,6,19,3,15,12,25,17,27,18,11,13,26,2,16/E:(3,4)(5,6)(7,8)(9,10)/rA:27cCOCCCCCCCCNCOCCSCNCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s12;s14;s15;s11s16;w17;s18;s19;d20;s21;d22;d19s23;s15;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.4174
Area:571.089
Solvation:-4.85982
Coulombic:-54.6783
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:383.465
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.56
LogP (Chemaxon):3.24

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