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

C17H13FN4OS — CID 127050488

IUPAC6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESC[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(F)cn2)n1
InChIInChI=1S/C17H13FN4OS/c1-10(11-2-4-14-15(8-11)24-17(23)20-14)13-6-7-22(21-13)16-5-3-12(18)9-19-16/h2-10H,1H3,(H,20,23)/t10-/m0/s1
InChIKeyYCRPNLDDGLKLJG-JTQLQIEISA-N
MW340.38 g/mol
LogP3.46
Rot. Bonds3

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

6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 127050488) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID127050488
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESC[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(F)cn2)n1
InChIInChI=1S/C17H13FN4OS/c1-10(11-2-4-14-15(8-11)24-17(23)20-14)13-6-7-22(21-13)16-5-3-12(18)9-19-16/h2-10H,1H3,(H,20,23)/t10-/m0/s1
InChIKeyYCRPNLDDGLKLJG-JTQLQIEISA-N
XLogP3.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one (CID 127050488) is 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one is C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(F)cn2)n1.
What is the InChIKey of 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is YCRPNLDDGLKLJG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13FN4OS/c1-10(11-2-4-14-15(8-11)24-17(23)20-14)13-6-7-22(21-13)16-5-3-12(18)9-19-16/h2-10H,1H3,(H,20,23)/t10-/m0/s1.
What are the key properties of 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 340.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 127050488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).