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Chemical ID: 5859131
Chemical ID:
5859131
Name [?]:
2,4-dichloro-N-[2-methyl-1-[(4-methylsulfanylphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)SC)NC(=O)c2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C20H21Cl2N3O2S/c1-12(2)18(24-19(26)16-9-6-14(21)10-17(16)22)20(27)25-23-11-13-4-7-15(28-3)8-5-13/h4-12,18H,1-3H3,(H,24,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,17,11,15,23,12,14,22,25,9,2,10,24,13,21,26,4,19,5,28,27,8,18,7,20,6,16/E:(1,2)(4,5)(7,8)/rA:28cCCCCCONNCCCCCCCSCNCOCCCCCCClCl/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;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21Cl2N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5714 |
Area: | 662.688 |
Solvation: | -3.99583 |
Coulombic: | -43.3318 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 6.33 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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