2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole

C19H20N2OS — CID 51137082

IUPAC2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole
SMILESCOc1cccc(CN2CC[C@H](c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C19H20N2OS/c1-22-16-6-4-5-14(11-16)12-21-10-9-15(13-21)19-20-17-7-2-3-8-18(17)23-19/h2-8,11,15H,9-10,12-13H2,1H3/t15-/m0/s1
InChIKeyJSSJNSQEFWGMKR-HNNXBMFYSA-N
MW324.45 g/mol
LogP4.29
Rot. Bonds4

About 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole

2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole (PubChem CID 51137082) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole
PubChem CID51137082
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole
SMILESCOc1cccc(CN2CC[C@H](c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C19H20N2OS/c1-22-16-6-4-5-14(11-16)12-21-10-9-15(13-21)19-20-17-7-2-3-8-18(17)23-19/h2-8,11,15H,9-10,12-13H2,1H3/t15-/m0/s1
InChIKeyJSSJNSQEFWGMKR-HNNXBMFYSA-N
XLogP4.29
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole (CID 51137082) is 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole is COc1cccc(CN2CC[C@H](c3nc4ccccc4s3)C2)c1.
What is the InChIKey of 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole?
The InChIKey is JSSJNSQEFWGMKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-22-16-6-4-5-14(11-16)12-21-10-9-15(13-21)19-20-17-7-2-3-8-18(17)23-19/h2-8,11,15H,9-10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole?
2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole has a molecular weight of 324.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 51137082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).