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Chemical ID: 6851794
Chemical ID:
6851794
Name [?]:
N-[4-(4-chlorophenyl)-5-methyl-thiazol-2-yl]-2-(1,3-dioxoisoindolin-2-yl)-propanamide
SMILES [?]:
Cc1c(nc(s1)NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H16ClN3O3S/c1-11(25-19(27)15-5-3-4-6-16(15)20(25)28)18(26)24-21-23-17(12(2)29-21)13-7-9-14(22)10-8-13/h3-11H,1-2H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:11,1,17,18,16,19,24,28,25,27,10,2,23,26,15,20,3,8,13,21,5,29,4,7,12,9,14,22,6/E:(3,4)(5,6)(7,8)(9,10)(15,16)(19,20)(27,28)/rA:29cCCCNCSNCOCCNCOCCCCCCCOCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;s3;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16ClN3O3S |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8446 |
Area: | 630.461 |
Solvation: | -3.91692 |
Coulombic: | -54.3317 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.889 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.71 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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