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

C24H19F6N3O5S — CID 117076930

IUPAC2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3OS.2C2HF3O2/c1-12-2-5-18-14(6-12)7-15(11-24-18)20-23-17-4-3-13(8-19(17)25-20)16-9-21-22-10-16;2*3-2(4,5)1(6)7/h2-6,8-10,15H,7,11H2,1H3,(H,21,22);2*(H,6,7)
InChIKeyRJBIQYJTKBLQRN-UHFFFAOYSA-N
MW575.49 g/mol
LogP5.98
Rot. Bonds2

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

2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076930) has the molecular formula C24H19F6N3O5S and a molecular weight of 575.49 g/mol. Its IUPAC name is 2-(6-methyl-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-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076930
Molecular FormulaC24H19F6N3O5S
Molecular Weight575.49 g/mol
Exact Mass575.09
IUPAC Name2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3OS.2C2HF3O2/c1-12-2-5-18-14(6-12)7-15(11-24-18)20-23-17-4-3-13(8-19(17)25-20)16-9-21-22-10-16;2*3-2(4,5)1(6)7/h2-6,8-10,15H,7,11H2,1H3,(H,21,22);2*(H,6,7)
InChIKeyRJBIQYJTKBLQRN-UHFFFAOYSA-N
XLogP5.98
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-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-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (CID 117076930) is 2-(6-methyl-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-methyl-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-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(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-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RJBIQYJTKBLQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS.2C2HF3O2/c1-12-2-5-18-14(6-12)7-15(11-24-18)20-23-17-4-3-13(8-19(17)25-20)16-9-21-22-10-16;2*3-2(4,5)1(6)7/h2-6,8-10,15H,7,11H2,1H3,(H,21,22);2*(H,6,7).
What are the key properties of 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
2-(6-methyl-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 575.49 g/mol, XLogP of 5.98, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-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 117076930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).