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

C24H19F6N3O6S — CID 117076871

IUPAC2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O2S.2C2HF3O2/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-4-2-12(8-19(17)26-20)15-9-21-22-10-15;2*3-2(4,5)1(6)7/h2-5,7-10,14H,6,11H2,1H3,(H,21,22);2*(H,6,7)
InChIKeyZINMCQJIKAJCQG-UHFFFAOYSA-N
MW591.49 g/mol
LogP5.68
Rot. Bonds3

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

2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076871) has the molecular formula C24H19F6N3O6S and a molecular weight of 591.49 g/mol. Its IUPAC name is 2-(6-methoxy-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-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076871
Molecular FormulaC24H19F6N3O6S
Molecular Weight591.49 g/mol
Exact Mass591.09
IUPAC Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O2S.2C2HF3O2/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-4-2-12(8-19(17)26-20)15-9-21-22-10-15;2*3-2(4,5)1(6)7/h2-5,7-10,14H,6,11H2,1H3,(H,21,22);2*(H,6,7)
InChIKeyZINMCQJIKAJCQG-UHFFFAOYSA-N
XLogP5.68
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.49
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-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-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (CID 117076871) is 2-(6-methoxy-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-methoxy-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-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(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-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZINMCQJIKAJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S.2C2HF3O2/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-4-2-12(8-19(17)26-20)15-9-21-22-10-15;2*3-2(4,5)1(6)7/h2-5,7-10,14H,6,11H2,1H3,(H,21,22);2*(H,6,7).
What are the key properties of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
2-(6-methoxy-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 591.49 g/mol, XLogP of 5.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-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 117076871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).