6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one

C17H14N4O2S — CID 118548655

IUPAC6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(O)cn2)n1
InChIInChI=1S/C17H14N4O2S/c1-10(11-2-4-14-15(8-11)24-17(23)19-14)13-6-7-21(20-13)16-5-3-12(22)9-18-16/h2-10,22H,1H3,(H,19,23)
InChIKeyMDEHJYUCOHZFMR-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.03
Rot. Bonds3

About 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one

6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 118548655) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID118548655
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(O)cn2)n1
InChIInChI=1S/C17H14N4O2S/c1-10(11-2-4-14-15(8-11)24-17(23)19-14)13-6-7-21(20-13)16-5-3-12(22)9-18-16/h2-10,22H,1H3,(H,19,23)
InChIKeyMDEHJYUCOHZFMR-UHFFFAOYSA-N
XLogP3.03
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one (CID 118548655) is 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one is CC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(O)cn2)n1.
What is the InChIKey of 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is MDEHJYUCOHZFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-10(11-2-4-14-15(8-11)24-17(23)19-14)13-6-7-21(20-13)16-5-3-12(22)9-18-16/h2-10,22H,1H3,(H,19,23).
What are the key properties of 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 338.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 118548655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).