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Chemical ID: 7027068

c1cc(ccc1C=NNc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)[N+](=O)[O-]

Chemical ID:

7027068

Name [?]:

N-[(4-nitrophenyl)methyleneamino]-4-[4-(1-piperidylsulfonyl)phenyl]-thiazol-2-amine

SMILES [?]:

c1cc(ccc1C=NNc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N5O4S2/c27-26(28)18-8-4-16(5-9-18)14-22-24-21-23-20(15-31-21)17-6-10-19(11-7-17)32(29,30)25-12-2-1-3-13-25/h4-11,14-15H,1-3,12-13H2,(H,23,24)

InChi Info:

AuxInfo=1/1/N:27,26,28,1,5,16,20,2,4,17,19,25,29,7,13,6,15,3,18,12,10,8,11,9,24,30,31,32,22,23,14,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)(29,30)/CRV:26.5,32.6/rA:32nCCCCCCCNNCNCCSCCCCCCSOONCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s18;d21;d21;s21;s24;s25;s26;s27;s24s28;s3;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₄S₂
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.23508
Area:	700.844
Solvation:	-9.28602
Coulombic:	-35.0732

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.555
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.9
LogP (Chemaxon):	4.95

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