Chemical ID: 4850913

CCCCN1C(=O)CC(SC1=Nc2cc(cc(c2)Cl)Cl)C(=O)Nc3ccc(cc3)F
Chemical ID:
4850913
Name [?]:
3-butyl-2-(3,5-dichlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCCCN1C(=O)CC(SC1=Nc2cc(cc(c2)Cl)Cl)C(=O)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C21H20Cl2FN3O2S/c1-2-3-8-27-19(28)12-18(20(29)25-16-6-4-15(24)5-7-16)30-21(27)26-17-10-13(22)9-14(23)11-17/h4-7,9-11,18H,2-3,8,12H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,3,26,28,25,29,4,16,14,18,8,15,17,27,24,13,9,6,21,11,20,19,30,23,12,5,7,22,10/E:(4,5)(6,7)(10,11)(13,14)(22,23)/rA:30cCCCCNCOCCSCNCCCCCCClClCONCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s5s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s15;s9;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20Cl2FN3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.4972
Area:669.664
Solvation:-4.24436
Coulombic:-46.133
Bond Count [?]
All:32
Single:23
Double:9
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:468.372
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.61
LogP (Chemaxon):6.26

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