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Chemical ID: 6147033

CC(C)c1ccc(cc1)OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6147033

Name [?]:

2-(4-isopropylphenoxy)-N-[4-(4-nitrophenyl)thiazol-2-yl]-acetamide

SMILES [?]:

CC(C)c1ccc(cc1)OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H19N3O4S/c1-13(2)14-5-9-17(10-6-14)27-11-19(24)22-20-21-18(12-28-20)15-3-7-16(8-4-15)23(25)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,3,21,25,5,9,22,24,6,8,11,18,2,4,20,23,7,17,12,15,16,14,26,13,27,28,10,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:23.5/rA:28nCCCCCCCCCOCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₃O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.883
Area:	639.207
Solvation:	-10.0972
Coulombic:	-46.2481

Bond Count [?]

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

Chemical Properties

Molecular Weight:	397.449
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.68
LogP (Chemaxon):	5.37

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

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Chemical Mix	Source	External ID	Descriptor	Value