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Chemical ID: 4377348

c1ccc(cc1)C(=O)Nc2cccc(c2)c3csc(n3)Nc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

4377348

Name [?]:

N-[3-[2-(4-nitrophenyl)aminothiazol-4-yl]phenyl]benzamide

SMILES [?]:

c1ccc(cc1)C(=O)Nc2cccc(c2)c3csc(n3)Nc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H16N4O3S/c27-21(15-5-2-1-3-6-15)23-18-8-4-7-16(13-18)20-14-30-22(25-20)24-17-9-11-19(12-10-17)26(28)29/h1-14H,(H,23,27)(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,12,3,5,13,11,23,27,24,26,15,17,4,14,22,10,25,16,7,19,9,21,20,28,8,29,30,18/E:(2,3)(5,6)(9,10)(11,12)(28,29)/CRV:26.5/rA:30nCCCCCCCONCCCCCCCCSCNNCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;d16;s17;s18;s16d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆N₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.97653
Area:	646.223
Solvation:	-8.17904
Coulombic:	-52.4826

Bond Count [?]

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

Chemical Properties

Molecular Weight:	416.454
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.81
LogP (Chemaxon):	5.65

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