3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid

C13H10F3N3O5S — CID 3076376

IUPAC3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
SMILESO=C(O)C(=O)O.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC#N
InChIInChI=1S/C11H8F3N3OS.C2H2O4/c12-11(13,14)18-7-2-3-8-9(6-7)19-10(16)17(8)5-1-4-15;3-1(4)2(5)6/h2-3,6,16H,1,5H2;(H,3,4)(H,5,6)/b16-10-;
InChIKeyQPPHJRXMBBZAGT-HYMQDMCPSA-N
MW377.30 g/mol
LogP2.15
Rot. Bonds3

About 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid

3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid (PubChem CID 3076376) has the molecular formula C13H10F3N3O5S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid.

Molecular Properties

Compound Name3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
PubChem CID3076376
Molecular FormulaC13H10F3N3O5S
Molecular Weight377.30 g/mol
Exact Mass377.03
IUPAC Name3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
SMILESO=C(O)C(=O)O.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC#N
InChIInChI=1S/C11H8F3N3OS.C2H2O4/c12-11(13,14)18-7-2-3-8-9(6-7)19-10(16)17(8)5-1-4-15;3-1(4)2(5)6/h2-3,6,16H,1,5H2;(H,3,4)(H,5,6)/b16-10-;
InChIKeyQPPHJRXMBBZAGT-HYMQDMCPSA-N
XLogP2.15
TPSA136.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
CID 10516369
3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 67922388
3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 14674477
3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 10550153
3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 3076386
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride
CID 19784255
2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride
CID 3076383
3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 19985474
2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide
CID 10744476
methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 71778926
methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
CID 71778886
[2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride
CID 22735300

Frequently Asked Questions

What is the IUPAC name of 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid?
The IUPAC name of 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid (CID 3076376) is 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid.
What is the SMILES notation for 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid?
The canonical SMILES for 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid is O=C(O)C(=O)O.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC#N.
What is the InChIKey of 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid?
The InChIKey is QPPHJRXMBBZAGT-HYMQDMCPSA-N. The full InChI is InChI=1S/C11H8F3N3OS.C2H2O4/c12-11(13,14)18-7-2-3-8-9(6-7)19-10(16)17(8)5-1-4-15;3-1(4)2(5)6/h2-3,6,16H,1,5H2;(H,3,4)(H,5,6)/b16-10-;.
What are the key properties of 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid?
3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid has a molecular weight of 377.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid is sourced from PubChem (CID 3076376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).