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Chemical ID: 6219675
Chemical ID:
6219675
Name [?]:
3,4-dimethyl-N-[4-(3-nitrophenyl)thiazol-2-yl]-benzamide
SMILES [?]:
Cc1ccc(cc1C)C(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15N3O3S/c1-11-6-7-14(8-12(11)2)17(22)20-18-19-16(10-25-18)13-4-3-5-15(9-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,8,19,18,20,3,4,6,22,15,2,7,17,5,21,14,9,12,13,11,23,10,24,25,16/E:(23,24)/CRV:21.5/rA:25nCCCCCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32859 |
Area: | 566.603 |
Solvation: | -7.83649 |
Coulombic: | -39.9999 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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