2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)

C25H17F7N2O5S — CID 117076986

IUPAC2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H15FN2OS.2C2HF3O2/c22-17-2-4-19-15(10-17)9-16(12-25-19)21-24-18-3-1-14(11-20(18)26-21)13-5-7-23-8-6-13;2*3-2(4,5)1(6)7/h1-8,10-11,16H,9,12H2;2*(H,6,7)
InChIKeyVHSPKJLDWDRNLS-UHFFFAOYSA-N
MW590.47 g/mol
LogP6.48
Rot. Bonds2

About 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)

2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076986) has the molecular formula C25H17F7N2O5S and a molecular weight of 590.47 g/mol. Its IUPAC name is 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076986
Molecular FormulaC25H17F7N2O5S
Molecular Weight590.47 g/mol
Exact Mass590.07
IUPAC Name2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H15FN2OS.2C2HF3O2/c22-17-2-4-19-15(10-17)9-16(12-25-19)21-24-18-3-1-14(11-20(18)26-21)13-5-7-23-8-6-13;2*3-2(4,5)1(6)7/h1-8,10-11,16H,9,12H2;2*(H,6,7)
InChIKeyVHSPKJLDWDRNLS-UHFFFAOYSA-N
XLogP6.48
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.47
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (CID 117076986) is 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is Fc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VHSPKJLDWDRNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2OS.2C2HF3O2/c22-17-2-4-19-15(10-17)9-16(12-25-19)21-24-18-3-1-14(11-20(18)26-21)13-5-7-23-8-6-13;2*3-2(4,5)1(6)7/h1-8,10-11,16H,9,12H2;2*(H,6,7).
What are the key properties of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 590.47 g/mol, XLogP of 6.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).