6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one

C17H14N4OS — CID 127048930

IUPAC6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one
SMILESC[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIInChI=1S/C17H14N4OS/c1-11(12-5-6-14-15(10-12)23-17(22)19-14)13-7-9-21(20-13)16-4-2-3-8-18-16/h2-11H,1H3,(H,19,22)/t11-/m0/s1
InChIKeyCPNJIZRYNQHWHQ-NSHDSACASA-N
MW322.39 g/mol
LogP3.32
Rot. Bonds3

About 6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one

6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 127048930) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID127048930
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one
SMILESC[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIInChI=1S/C17H14N4OS/c1-11(12-5-6-14-15(10-12)23-17(22)19-14)13-7-9-21(20-13)16-4-2-3-8-18-16/h2-11H,1H3,(H,19,22)/t11-/m0/s1
InChIKeyCPNJIZRYNQHWHQ-NSHDSACASA-N
XLogP3.32
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.32
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-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one (CID 127048930) is 6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one is C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1.
What is the InChIKey of 6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is CPNJIZRYNQHWHQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H14N4OS/c1-11(12-5-6-14-15(10-12)23-17(22)19-14)13-7-9-21(20-13)16-4-2-3-8-18-16/h2-11H,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of 6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one?
6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 322.39 g/mol, XLogP of 3.32, 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-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 127048930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).