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Chemical ID: 6158969

CCc1c(nc(s1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])c3ccccc3

Chemical ID:

6158969

Name [?]:

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

SMILES [?]:

CCc1c(nc(s1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])c3ccccc3

InChi [?]:

InChI=1/C19H16N4O5S/c1-3-16-17(12-7-5-4-6-8-12)20-19(29-16)21-18(24)14-9-13(22(25)26)10-15(11(14)2)23(27)28/h4-10H,3H2,1-2H3,(H,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,17,2,27,26,28,25,29,12,14,16,24,13,11,15,3,4,9,6,5,8,21,18,10,22,23,19,20,7/E:(5,6)(7,8)(25,26)(27,28)/CRV:22.5,23.5/rA:29nCCCCNCSNCOCCCCCCCN+OO-N+OO-CCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s15;d18;s18;s13;d21;s21;s4;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₄O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	0.583868
Area:	617.812
Solvation:	-14.8614
Coulombic:	-44.3962

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	412.42
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.7
LogP (Chemaxon):	5.29

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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