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Chemical ID: 6851668

CCCCOc1ccc(cc1)c2csc(n2)NC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6851668

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)c2csc(n2)NC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H19N3O4S/c1-2-3-12-27-17-10-6-14(7-11-17)18-13-28-20(21-18)22-19(24)15-4-8-16(9-5-15)23(25)26/h4-11,13H,2-3,12H2,1H3,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,3,21,25,8,10,22,24,7,11,4,13,9,20,23,6,12,18,15,16,17,26,19,27,28,5,14/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:23.5/rA:28nCCCCOCCCCCCCCSCNNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s13;s14;s12d15;s15;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₃O₄S
All Atoms:	47
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.67315
Area:	644.384
Solvation:	-9.43645
Coulombic:	-46.9149

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	397.449
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.86
LogP (Chemaxon):	5.35

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