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Chemical ID: 6216315

c1ccc(cc1)Oc2ccc(cc2)c3csc(n3)NC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6216315

Name [?]:

4-nitro-N-[4-(4-phenoxyphenyl)thiazol-2-yl]-benzamide

SMILES [?]:

c1ccc(cc1)Oc2ccc(cc2)c3csc(n3)NC(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H15N3O4S/c26-21(16-6-10-17(11-7-16)25(27)28)24-22-23-20(14-30-22)15-8-12-19(13-9-15)29-18-4-2-1-3-5-18/h1-14H,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,23,27,10,12,24,26,9,13,15,11,22,25,4,8,14,20,17,18,19,28,21,29,30,7,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/CRV:25.5/rA:30nCCCCCCOCCCCCCCCSCNNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;d14;s15;s16;s14d17;s17;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅N₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.91578
Area:	645.572
Solvation:	-9.22351
Coulombic:	-47.8112

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	417.438
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.08
LogP (Chemaxon):	5.83

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

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

Chemical Mix	Source	External ID	Descriptor	Value