Chemical ID: 6158657

CCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccccc3
Chemical ID:
6158657
Name [?]:
N-(5-ethyl-4-phenyl-thiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
CCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C18H15N3O3S/c1-2-15-16(12-7-4-3-5-8-12)19-18(25-15)20-17(22)13-9-6-10-14(11-13)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,13,21,25,12,14,16,20,11,15,3,4,9,6,5,8,17,10,18,19,7/E:(4,5)(7,8)(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;s15;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:5.50192
Area:562.824
Solvation:-8.56868
Coulombic:-39.371
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

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Descriptor Annotations

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