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Chemical ID: 7322251

Chemical ID:

7322251

Name [?]:

N-isobutyl-4-(3-nitrophenyl)-thiazol-2-amine

SMILES [?]:

CC(C)CNc1nc(cs1)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H15N3O2S/c1-9(2)7-14-13-15-12(8-19-13)10-4-3-5-11(6-10)16(17)18/h3-6,8-9H,7H2,1-2H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,3,13,12,14,16,4,9,2,11,15,8,6,5,7,17,18,19,10/E:(1,2)(17,18)/CRV:16.5/rA:19nCCCCNCNCCSCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₂S
All Atoms:	34
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	5.13424
Area:	482.657
Solvation:	-6.93218
Coulombic:	-30.8322

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	277.343
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.35
LogP (Chemaxon):	4.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value