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

C25H18F6N2O5S — CID 117076985

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2
InChIInChI=1S/C21H16N2OS.2C2HF3O2/c1-2-4-19-16(3-1)11-17(13-24-19)21-23-18-6-5-15(12-20(18)25-21)14-7-9-22-10-8-14;2*3-2(4,5)1(6)7/h1-10,12,17H,11,13H2;2*(H,6,7)
InChIKeyVXTQIZXJPBICLW-UHFFFAOYSA-N
MW572.48 g/mol
LogP6.34
Rot. Bonds2

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

2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076985) has the molecular formula C25H18F6N2O5S and a molecular weight of 572.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076985
Molecular FormulaC25H18F6N2O5S
Molecular Weight572.48 g/mol
Exact Mass572.08
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2
InChIInChI=1S/C21H16N2OS.2C2HF3O2/c1-2-4-19-16(3-1)11-17(13-24-19)21-23-18-6-5-15(12-20(18)25-21)14-7-9-22-10-8-14;2*3-2(4,5)1(6)7/h1-10,12,17H,11,13H2;2*(H,6,7)
InChIKeyVXTQIZXJPBICLW-UHFFFAOYSA-N
XLogP6.34
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.48
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(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-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (CID 117076985) is 2-(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-(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-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VXTQIZXJPBICLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS.2C2HF3O2/c1-2-4-19-16(3-1)11-17(13-24-19)21-23-18-6-5-15(12-20(18)25-21)14-7-9-22-10-8-14;2*3-2(4,5)1(6)7/h1-10,12,17H,11,13H2;2*(H,6,7).
What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
2-(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 572.48 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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 117076985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).