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Chemical ID: 5938580

CCN(CC)c1nc(cs1)c2cccc(c2)NC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5938580

Name [?]:

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

SMILES [?]:

CCN(CC)c1nc(cs1)c2cccc(c2)NC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H20N4O3S/c1-3-23(4-2)20-22-18(13-28-20)14-7-5-9-16(11-14)21-19(25)15-8-6-10-17(12-15)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,13,22,12,21,14,23,16,25,9,11,20,15,24,8,18,6,17,7,3,26,19,27,28,10/E:(1,2)(3,4)(26,27)/CRV:24.5/rA:28nCCNCCCNCCSCCCCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₄O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.37937
Area:	631.062
Solvation:	-8.39717
Coulombic:	-46.1091

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	396.464
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.65
LogP (Chemaxon):	5.35

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