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Chemical ID: 6850589

CC(C(=O)Nc1nc(cs1)c2ccc(cc2)[N+](=O)[O-])Oc3ccc(cc3)c4ccccc4

Chemical ID:

6850589

Name [?]:

N-[4-(4-nitrophenyl)thiazol-2-yl]-2-(4-phenylphenoxy)-propanamide

SMILES [?]:

CC(C(=O)Nc1nc(cs1)c2ccc(cc2)[N+](=O)[O-])Oc3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C24H19N3O4S/c1-16(31-21-13-9-18(10-14-21)17-5-3-2-4-6-17)23(28)26-24-25-22(15-32-24)19-7-11-20(12-8-19)27(29)30/h2-16H,1H3,(H,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,28,32,12,16,23,25,13,15,22,26,9,2,27,24,11,14,21,8,3,6,7,5,17,4,18,19,20,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(29,30)/CRV:27.5/rA:32cCCCONCNCCSCCCCCCN+OO-OCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s14;d17;s17;s2;s20;s21;d22;s23;d24;d21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₃O₄S
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	7.19404
Area:	690.205
Solvation:	-10.0611
Coulombic:	-48.3766

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.491
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.75
LogP (Chemaxon):	6.39

Name Annotations

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

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