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Chemical ID: 5858368
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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