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Chemical ID: 5851520
Chemical ID:
5851520
Name [?]:
N-(5-ethyl-4-phenyl-thiazol-2-yl)-2-nitro-benzamide
SMILES [?]:
CCc1c(nc(s1)NC(=O)c2ccccc2[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C18H15N3O3S/c1-2-15-16(12-8-4-3-5-9-12)19-18(25-15)20-17(22)13-10-6-7-11-14(13)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,13,14,21,25,12,15,20,11,16,3,4,9,6,5,8,17,10,18,19,7/E:(4,5)(8,9)(23,24)/CRV:21.5/rA:25nCCCCNCSNCOCCCCCCN+OO-CCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;s4;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.80605 |
Area: | 547.809 |
Solvation: | -9.88917 |
Coulombic: | -37.0115 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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