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Chemical ID: 4304108
Chemical ID:
4304108
Name [?]:
N-[4-(3,4-dichlorophenyl)thiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C16H9Cl2N3O3S/c17-12-5-4-9(7-13(12)18)14-8-25-16(19-14)20-15(22)10-2-1-3-11(6-10)21(23)24/h1-8H,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,4,23,16,18,3,5,21,22,15,10,13,25,24,14,12,7,11,8,9,17/E:(23,24)/CRV:21.5/rA:25nCCCCCCN+OO-CONCNCCSCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9Cl2N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.73525 |
Area: | 591.951 |
Solvation: | -8.06352 |
Coulombic: | -39.6959 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.232 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.84 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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