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

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=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)
InChIKeyJEWJJNVSIPKESS-UHFFFAOYSA-N
MW586.51 g/mol
LogP6.65
Rot. Bonds2

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 Name2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117077236
Molecular FormulaC26H20F6N2O5S
Molecular Weight586.51 g/mol
Exact Mass586.10
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)-6-(2-methyl-4-pyridinyl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=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)
InChIKeyJEWJJNVSIPKESS-UHFFFAOYSA-N
XLogP6.65
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 56.65
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-(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).