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

C₂₆H₂₀F₆N₂O₅S — CID 117077236

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

2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077236) has the molecular formula C₂₆H₂₀F₆N₂O₅S and a molecular weight of 586.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077236
• Molecular Formula: C₂₆H₂₀F₆N₂O₅S
• Molecular Weight: 586.51 g/mol
• Exact Mass: 586.10
• IUPAC Name: 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H18N2OS.2C2HF3O2/c1-14-10-16(8-9-23-14)15-6-7-19-21(12-15)26-22(24-19)18-11-17-4-2-3-5-20(17)25-13-18;2*3-2(4,5)1(6)7/h2-10,12,18H,11,13H2,1H3;2*(H,6,7)
• InChIKey: JEWJJNVSIPKESS-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 109.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.51
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (CID 117077236) is 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is Cc1cc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JEWJJNVSIPKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS.2C2HF3O2/c1-14-10-16(8-9-23-14)15-6-7-19-21(12-15)26-22(24-19)18-11-17-4-2-3-5-20(17)25-13-18;2*3-2(4,5)1(6)7/h2-10,12,18H,11,13H2,1H3;2*(H,6,7).

What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?

2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.51 g/mol, XLogP of 6.65, 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-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117077236 — identifiers, structure, computed properties (public domain)

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