Chemical ID: 5858368

CC(C)C(C(=O)NN=Cc1ccc(cc1)SC)NC(=O)c2cccc(c2)Cl
Chemical ID:
5858368
Name [?]:
3-chloro-N-[2-methyl-1-[(4-methylsulfanylphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)SC)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C20H22ClN3O2S/c1-13(2)18(23-19(25)15-5-4-6-16(21)11-15)20(26)24-22-12-14-7-9-17(27-3)10-8-14/h4-13,18H,1-3H3,(H,23,25)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,3,17,23,22,24,11,15,12,14,26,9,2,10,21,25,13,4,19,5,27,8,18,7,20,6,16/E:(1,2)(7,8)(9,10)/rA:27cCCCCCONNCCCCCCCSCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s4;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22ClN3O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:12.3025
Area:643.088
Solvation:-3.77472
Coulombic:-44.0166
Bond Count [?]
All:28
Single:19
Double:9
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:403.926
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:5.71
LogP (Chemaxon):4.75

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Descriptor Annotations

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