(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one

C23H21N3O2S — CID 71241943

IUPAC(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESCc1nc2ccc(-c3cc(O[C@H](C)[C@H]4CNC(=O)C4)c4cccnc4c3)cc2s1
InChIInChI=1S/C23H21N3O2S/c1-13(17-11-23(27)25-12-17)28-21-9-16(8-20-18(21)4-3-7-24-20)15-5-6-19-22(10-15)29-14(2)26-19/h3-10,13,17H,11-12H2,1-2H3,(H,25,27)/t13-,17-/m1/s1
InChIKeyBIGXOFQDFCWJGU-CXAGYDPISA-N
MW403.51 g/mol
LogP4.72
Rot. Bonds4

About (4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 71241943) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
PubChem CID71241943
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESCc1nc2ccc(-c3cc(O[C@H](C)[C@H]4CNC(=O)C4)c4cccnc4c3)cc2s1
InChIInChI=1S/C23H21N3O2S/c1-13(17-11-23(27)25-12-17)28-21-9-16(8-20-18(21)4-3-7-24-20)15-5-6-19-22(10-15)29-14(2)26-19/h3-10,13,17H,11-12H2,1-2H3,(H,25,27)/t13-,17-/m1/s1
InChIKeyBIGXOFQDFCWJGU-CXAGYDPISA-N
XLogP4.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.72
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-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one (CID 71241943) is (4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one is Cc1nc2ccc(-c3cc(O[C@H](C)[C@H]4CNC(=O)C4)c4cccnc4c3)cc2s1.
What is the InChIKey of (4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is BIGXOFQDFCWJGU-CXAGYDPISA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-13(17-11-23(27)25-12-17)28-21-9-16(8-20-18(21)4-3-7-24-20)15-5-6-19-22(10-15)29-14(2)26-19/h3-10,13,17H,11-12H2,1-2H3,(H,25,27)/t13-,17-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 403.51 g/mol, XLogP of 4.72, 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-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 71241943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).