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Chemical ID: 6851789

Cc1ccc(c(c1)c2csc(n2)NC(=O)COc3ccccc3[N+](=O)[O-])C

Chemical ID:

6851789

Name [?]:

N-[4-(2,5-dimethylphenyl)thiazol-2-yl]-2-(2-nitrophenoxy)-acetamide

SMILES [?]:

Cc1ccc(c(c1)c2csc(n2)NC(=O)COc3ccccc3[N+](=O)[O-])C

InChi [?]:

InChI=1/C19H17N3O4S/c1-12-7-8-13(2)14(9-12)15-11-27-19(20-15)21-18(23)10-26-17-6-4-3-5-16(17)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,27,21,20,22,19,3,4,7,16,9,2,5,6,8,23,18,14,11,12,13,24,15,25,26,17,10/E:(24,25)/CRV:22.5/rA:27nCCCCCCCCCSCNNCOCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₃O₄S
All Atoms:	44
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	2.1514
Area:	593.906
Solvation:	-12.6963
Coulombic:	-43.2416

Bond Count [?]

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

Chemical Properties

Molecular Weight:	383.422
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.15
LogP (Chemaxon):	5.11

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