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Chemical ID: 5851520

CCc1c(nc(s1)NC(=O)c2ccccc2[N+](=O)[O-])c3ccccc3

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value