(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C19H18FN3O2S — CID 118396487

IUPAC(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(F)cn3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1
InChIInChI=1S/C19H18FN3O2S/c1-10(13-7-18(24)22-8-13)25-17-6-12(15-4-3-14(20)9-21-15)5-16-19(17)26-11(2)23-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,22,24)/t10-,13-/m1/s1
InChIKeyNQKQFKRPEFGBAH-ZWNOBZJWSA-N
MW371.44 g/mol
LogP3.71
Rot. Bonds4

About (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 118396487) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID118396487
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(F)cn3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1
InChIInChI=1S/C19H18FN3O2S/c1-10(13-7-18(24)22-8-13)25-17-6-12(15-4-3-14(20)9-21-15)5-16-19(17)26-11(2)23-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,22,24)/t10-,13-/m1/s1
InChIKeyNQKQFKRPEFGBAH-ZWNOBZJWSA-N
XLogP3.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 118396487) is (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is Cc1nc2cc(-c3ccc(F)cn3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1.
What is the InChIKey of (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is NQKQFKRPEFGBAH-ZWNOBZJWSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-10(13-7-18(24)22-8-13)25-17-6-12(15-4-3-14(20)9-21-15)5-16-19(17)26-11(2)23-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,22,24)/t10-,13-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 371.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 118396487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).