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Chemical ID: 4362955
Chemical ID:
4362955
Name [?]:
N-[4-(4-chlorophenyl)-5-propyl-thiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
CCCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H16ClN3O3S/c1-2-4-16-17(12-7-9-14(20)10-8-12)21-19(27-16)22-18(24)13-5-3-6-15(11-13)23(25)26/h3,5-11H,2,4H2,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,14,3,13,15,22,26,23,25,17,21,12,24,16,4,5,10,7,27,6,9,18,11,19,20,8/E:(7,8)(9,10)(25,26)/CRV:23.5/rA:27nCCCCCNCSNCOCCCCCCN+OO-CCCCCCCl/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s5;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClN3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.08702 |
Area: | 624.344 |
Solvation: | -8.52158 |
Coulombic: | -39.7613 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.867 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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