Chemical ID: 4848758

CCN1C(=O)CC(SC1=Nc2ccccc2OC)C(=O)Nc3ccc(cc3)F
Chemical ID:
4848758
Name [?]:
3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccccc2OC)C(=O)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C20H20FN3O3S/c1-3-24-18(25)12-17(19(26)22-14-10-8-13(21)9-11-14)28-20(24)23-15-6-4-5-7-16(15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,18,2,13,14,12,15,24,26,23,27,6,25,22,11,16,7,4,19,9,28,21,10,3,5,20,17,8/E:(8,9)(10,11)/rA:28cCCNCOCCSCNCCCCCCOCCONCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s16;s17;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20FN3O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.77495
Area:585.104
Solvation:-5.85265
Coulombic:-52.4471
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:401.456
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.36
LogP (Chemaxon):4.1

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