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Chemical ID: 6537893

c1cc(ccc1c2csc(n2)NC(=O)COc3ccc(cc3)Br)[N+](=O)[O-]

Chemical ID:

6537893

Name [?]:

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

SMILES [?]:

c1cc(ccc1c2csc(n2)NC(=O)COc3ccc(cc3)Br)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H12BrN3O4S/c18-12-3-7-14(8-4-12)25-9-16(22)20-17-19-15(10-26-17)11-1-5-13(6-2-11)21(23)24/h1-8,10H,9H2,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,5,19,21,2,4,18,22,15,8,6,20,3,17,7,13,10,23,11,12,24,14,25,26,16,9/E:(1,2)(3,4)(5,6)(7,8)(23,24)/CRV:21.5/rA:26nCCCCCCCCSCNNCOCOCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂BrN₃O₄S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	4.92724
Area:	604.867
Solvation:	-10.1944
Coulombic:	-45.4072

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	434.265
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.08
LogP (Chemaxon):	4.96

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