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

C23H17F6N3O5S — CID 117076931

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-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(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C19H15N3OS.2C2HF3O2/c1-2-4-17-13(3-1)7-14(11-23-17)19-22-16-6-5-12(8-18(16)24-19)15-9-20-21-10-15;2*3-2(4,5)1(6)7/h1-6,8-10,14H,7,11H2,(H,20,21);2*(H,6,7)
InChIKeyIANWWSNABHVZPH-UHFFFAOYSA-N
MW561.46 g/mol
LogP5.67
Rot. Bonds2

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

2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076931) has the molecular formula C23H17F6N3O5S and a molecular weight of 561.46 g/mol. Its IUPAC name is 2-(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-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076931
Molecular FormulaC23H17F6N3O5S
Molecular Weight561.46 g/mol
Exact Mass561.08
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-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(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C19H15N3OS.2C2HF3O2/c1-2-4-17-13(3-1)7-14(11-23-17)19-22-16-6-5-12(8-18(16)24-19)15-9-20-21-10-15;2*3-2(4,5)1(6)7/h1-6,8-10,14H,7,11H2,(H,20,21);2*(H,6,7)
InChIKeyIANWWSNABHVZPH-UHFFFAOYSA-N
XLogP5.67
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 55.67
H-Bond Donors ≤ 53
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-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) (CID 117076931) is 2-(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-(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-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-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(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IANWWSNABHVZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS.2C2HF3O2/c1-2-4-17-13(3-1)7-14(11-23-17)19-22-16-6-5-12(8-18(16)24-19)15-9-20-21-10-15;2*3-2(4,5)1(6)7/h1-6,8-10,14H,7,11H2,(H,20,21);2*(H,6,7).
What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)?
2-(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 561.46 g/mol, XLogP of 5.67, 2 rotatable bonds, 3 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-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).