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Chemical ID: 4365268
Chemical ID:
4365268
Name [?]:
N-[4-(3,4-dichlorophenyl)-5-propyl-thiazol-2-yl]-4-nitro-benzamide
SMILES [?]:
CCCc1c(nc(s1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C19H15Cl2N3O3S/c1-2-3-16-17(12-6-9-14(20)15(21)10-12)22-19(28-16)23-18(25)11-4-7-13(8-5-11)24(26)27/h4-10H,2-3H2,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,13,17,22,14,16,23,26,12,21,15,24,25,4,5,10,7,28,27,6,9,18,11,19,20,8/E:(4,5)(7,8)(26,27)/CRV:24.5/rA:28nCCCCCNCSNCOCCCCCCN+OO-CCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15Cl2N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.7824 |
Area: | 651.893 |
Solvation: | -8.51492 |
Coulombic: | -40.1008 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 436.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.51 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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