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Chemical ID: 6158838

CCc1c(nc(s1)NC(=O)c2ccc(c(c2)C)[N+](=O)[O-])c3ccccc3

Chemical ID:

6158838

Name [?]:

N-(5-ethyl-4-phenyl-thiazol-2-yl)-3-methyl-4-nitro-benzamide

SMILES [?]:

CCc1c(nc(s1)NC(=O)c2ccc(c(c2)C)[N+](=O)[O-])c3ccccc3

InChi [?]:

InChI=1/C19H17N3O3S/c1-3-16-17(13-7-5-4-6-8-13)20-19(26-16)21-18(23)14-9-10-15(22(24)25)12(2)11-14/h4-11H,3H2,1-2H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,17,2,24,23,25,22,26,12,13,16,15,21,11,14,3,4,9,6,5,8,18,10,19,20,7/E:(5,6)(7,8)(24,25)/CRV:22.5/rA:26nCCCCNCSNCOCCCCCCCN+OO-CCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s14;d18;s18;s4;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₃O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	6.39803
Area:	578.434
Solvation:	-8.06282
Coulombic:	-40.3325

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	367.423
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.93
LogP (Chemaxon):	5.33

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