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

C23H16F7N3O5S — CID 117076932

IUPAC2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14FN3OS.2C2HF3O2/c20-15-2-4-17-12(6-15)5-13(10-24-17)19-23-16-3-1-11(7-18(16)25-19)14-8-21-22-9-14;2*3-2(4,5)1(6)7/h1-4,6-9,13H,5,10H2,(H,21,22);2*(H,6,7)
InChIKeyQCSDHKUUZKWRQU-UHFFFAOYSA-N
MW579.45 g/mol
LogP5.81
Rot. Bonds2

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

2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076932) has the molecular formula C23H16F7N3O5S and a molecular weight of 579.45 g/mol. Its IUPAC name is 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-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-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076932
Molecular FormulaC23H16F7N3O5S
Molecular Weight579.45 g/mol
Exact Mass579.07
IUPAC Name2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14FN3OS.2C2HF3O2/c20-15-2-4-17-12(6-15)5-13(10-24-17)19-23-16-3-1-11(7-18(16)25-19)14-8-21-22-9-14;2*3-2(4,5)1(6)7/h1-4,6-9,13H,5,10H2,(H,21,22);2*(H,6,7)
InChIKeyQCSDHKUUZKWRQU-UHFFFAOYSA-N
XLogP5.81
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.45
LogP ≤ 55.81
H-Bond Donors ≤ 53
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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (CID 117076932) is 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is Fc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)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-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QCSDHKUUZKWRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS.2C2HF3O2/c20-15-2-4-17-12(6-15)5-13(10-24-17)19-23-16-3-1-11(7-18(16)25-19)14-8-21-22-9-14;2*3-2(4,5)1(6)7/h1-4,6-9,13H,5,10H2,(H,21,22);2*(H,6,7).
What are the key properties of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.45 g/mol, XLogP of 5.81, 2 rotatable bonds, 3 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-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).