1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

C18H18N2OS2 — CID 94662284

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)s1
InChIInChI=1S/C18H18N2OS2/c1-12-8-9-13(22-12)11-17(21)20-10-4-6-15(20)18-19-14-5-2-3-7-16(14)23-18/h2-3,5,7-9,15H,4,6,10-11H2,1H3/t15-/m0/s1
InChIKeyYJDQXMYHBMXYCB-HNNXBMFYSA-N
MW342.49 g/mol
LogP4.57
Rot. Bonds3

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (PubChem CID 94662284) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
PubChem CID94662284
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)s1
InChIInChI=1S/C18H18N2OS2/c1-12-8-9-13(22-12)11-17(21)20-10-4-6-15(20)18-19-14-5-2-3-7-16(14)23-18/h2-3,5,7-9,15H,4,6,10-11H2,1H3/t15-/m0/s1
InChIKeyYJDQXMYHBMXYCB-HNNXBMFYSA-N
XLogP4.57
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 134005126
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 41111587
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 41105399
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (CID 94662284) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is Cc1ccc(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)s1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The InChIKey is YJDQXMYHBMXYCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-12-8-9-13(22-12)11-17(21)20-10-4-6-15(20)18-19-14-5-2-3-7-16(14)23-18/h2-3,5,7-9,15H,4,6,10-11H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone has a molecular weight of 342.49 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 94662284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).