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

C19H18N4O2S — CID 118536551

IUPAC6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESC[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1
InChIInChI=1S/C19H18N4O2S/c1-12(14-3-4-16-17(10-14)26-19(25)21-16)15-6-8-23(22-15)18-5-2-13(7-9-24)11-20-18/h2-6,8,10-12,24H,7,9H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyNLLJBKWGHPARPW-LBPRGKRZSA-N
MW366.45 g/mol
LogP2.86
Rot. Bonds5

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

6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 118536551) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID118536551
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESC[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1
InChIInChI=1S/C19H18N4O2S/c1-12(14-3-4-16-17(10-14)26-19(25)21-16)15-6-8-23(22-15)18-5-2-13(7-9-24)11-20-18/h2-6,8,10-12,24H,7,9H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyNLLJBKWGHPARPW-LBPRGKRZSA-N
XLogP2.86
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one (CID 118536551) is 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one is C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1.
What is the InChIKey of 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is NLLJBKWGHPARPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12(14-3-4-16-17(10-14)26-19(25)21-16)15-6-8-23(22-15)18-5-2-13(7-9-24)11-20-18/h2-6,8,10-12,24H,7,9H2,1H3,(H,21,25)/t12-/m0/s1.
What are the key properties of 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 366.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[1-[5-(2-hydroxyethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 118536551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).