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Chemical ID: 4306359

COc1ccc(cc1[N+](=O)[O-])C(=O)Nc2nc(c(s2)c3ccccc3)c4ccccc4

Chemical ID:

4306359

Name [?]:

N-(4,5-diphenylthiazol-2-yl)-4-methoxy-3-nitro-benzamide

SMILES [?]:

COc1ccc(cc1[N+](=O)[O-])C(=O)Nc2nc(c(s2)c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C23H17N3O4S/c1-30-19-13-12-17(14-18(19)26(28)29)22(27)25-23-24-20(15-8-4-2-5-9-15)21(31-23)16-10-6-3-7-11-16/h2-14H,1H3,(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,29,23,28,30,22,24,27,31,21,25,5,4,7,26,20,6,8,3,17,18,12,15,16,14,9,13,10,11,2,19/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:26.5/rA:31nCOCCCCCCN+OO-CONCNCCSCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s17;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	4.41847
Area:	650.262
Solvation:	-11.8381
Coulombic:	-45.2256

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	431.465
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.04
LogP (Chemaxon):	5.58

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