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Chemical ID: 5388573

CC(C)(C)c1csc(n1)SCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5388573

Name [?]:

N-[4-(4-nitrophenyl)thiazol-2-yl]-2-(4-tert-butylthiazol-2-yl)sulfanyl-acetamide

SMILES [?]:

CC(C)(C)c1csc(n1)SCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H18N4O3S3/c1-18(2,3)14-9-27-17(20-14)28-10-15(23)21-16-19-13(8-26-16)11-4-6-12(7-5-11)22(24)25/h4-9H,10H2,1-3H3,(H,19,21,23)

InChi Info:

AuxInfo=1/1/N:1,3,4,21,25,22,24,18,6,11,20,23,17,5,12,15,8,2,16,9,14,26,13,27,28,19,7,10/E:(1,2,3)(4,5)(6,7)(24,25)/CRV:22.5/rA:28nCCCCCCSCNSCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s2;s2;d5;s6;s7;s5d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₃S₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.66312
Area:	665.014
Solvation:	-8.96223
Coulombic:	-43.7592

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	434.559
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.34
LogP (Chemaxon):	6.04

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