2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole

C23H23N3S — CID 11603194

IUPAC2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole
SMILESC[C@@H]1CCCN1CCc1ccc2nc(-c3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C23H23N3S/c1-16-5-4-13-26(16)14-12-17-8-10-19-18(15-17)9-11-21(24-19)23-25-20-6-2-3-7-22(20)27-23/h2-3,6-11,15-16H,4-5,12-14H2,1H3/t16-/m1/s1
InChIKeyJUQKBZXPODCAKJ-MRXNPFEDSA-N
MW373.53 g/mol
LogP5.54
Rot. Bonds4

About 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole

2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole (PubChem CID 11603194) has the molecular formula C23H23N3S and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole
PubChem CID11603194
Molecular FormulaC23H23N3S
Molecular Weight373.53 g/mol
Exact Mass373.16
IUPAC Name2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole
SMILESC[C@@H]1CCCN1CCc1ccc2nc(-c3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C23H23N3S/c1-16-5-4-13-26(16)14-12-17-8-10-19-18(15-17)9-11-21(24-19)23-25-20-6-2-3-7-22(20)27-23/h2-3,6-11,15-16H,4-5,12-14H2,1H3/t16-/m1/s1
InChIKeyJUQKBZXPODCAKJ-MRXNPFEDSA-N
XLogP5.54
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole (CID 11603194) is 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole is C[C@@H]1CCCN1CCc1ccc2nc(-c3nc4ccccc4s3)ccc2c1.
What is the InChIKey of 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole?
The InChIKey is JUQKBZXPODCAKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3S/c1-16-5-4-13-26(16)14-12-17-8-10-19-18(15-17)9-11-21(24-19)23-25-20-6-2-3-7-22(20)27-23/h2-3,6-11,15-16H,4-5,12-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole?
2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole has a molecular weight of 373.53 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 11603194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).