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Chemical ID: 4368907
Chemical ID:
4368907
Name [?]:
N-[5-methyl-4-(p-tolyl)thiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
Cc1ccc(cc1)c2c(sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C18H15N3O3S/c1-11-6-8-13(9-7-11)16-12(2)25-18(19-16)20-17(22)14-4-3-5-15(10-14)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,18,17,19,3,7,4,6,21,2,9,5,16,20,8,14,11,12,13,22,15,23,24,10/E:(6,7)(8,9)(23,24)/CRV:21.5/rA:25nCCCCCCCCCSCNNCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.98834 |
Area: | 564.853 |
Solvation: | -8.13298 |
Coulombic: | -39.3685 |
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: | 3.89 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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