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Chemical ID: 7196655

CC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)N4CC[NH+](CC4)CCO

Chemical ID:

7196655

Name [?]:

2-benzothiazol-2-yl-4-[1-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one

SMILES [?]:

CC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)N4CC[NH+](CC4)CCO

InChi [?]:

InChI=1/C19H20F3N5O2S/c1-12(26-8-6-25(7-9-26)10-11-28)15-16(19(20,21)22)24-27(17(15)29)18-23-13-4-2-3-5-14(13)30-18/h2-5,28H,6-11H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,13,14,12,15,24,26,23,27,28,29,2,11,16,3,4,7,9,18,19,20,21,10,5,25,22,6,30,8,17/E:(6,7)(8,9)(20,21,22)/rA:30nCCCCNNCOCNCCCCCCSCFFFNCCN+CCCCO/rB:s1;w2;s3;d4;s5;s3s6;d7;s6;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s4;s18;s18;s18;s2;s22;s23;s24;s25;s22s26;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁F₃N₅O₂S+
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.9577
Area:	607.509
Solvation:	-32.1455
Coulombic:	-35.4345

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	440.464
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.12
LogP (Chemaxon):	3.22

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