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Chemical ID: 5939975

CCNc1nc(cs1)c2cccc(c2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

5939975

Name [?]:

N-[3-(2-ethylaminothiazol-4-yl)phenyl]-4-methyl-3-nitro-benzamide

SMILES [?]:

CCNc1nc(cs1)c2cccc(c2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C19H18N4O3S/c1-3-20-19-22-16(11-27-19)13-5-4-6-15(9-13)21-18(24)14-8-7-12(2)17(10-14)23(25)26/h4-11H,3H2,1-2H3,(H,20,22)(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,27,2,11,10,12,20,19,14,23,7,21,9,18,13,6,22,16,4,3,15,5,24,17,25,26,8/E:(25,26)/CRV:23.5/rA:27nCCNCNCCSCCCCCCNCOCCCCCCN+OO-C/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;s9;d10;s11;d12;d9s13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₄O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.22849
Area:	610.424
Solvation:	-8.0321
Coulombic:	-51.2425

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	382.437
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.89
LogP (Chemaxon):	4.78

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