1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C19H16Cl2N2OS — CID 25377303

IUPAC1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H16Cl2N2OS/c20-13-8-7-12(10-14(13)21)11-18(24)23-9-3-5-16(23)19-22-15-4-1-2-6-17(15)25-19/h1-2,4,6-8,10,16H,3,5,9,11H2/t16-/m1/s1
InChIKeyQHCXYSIRIXRSTP-MRXNPFEDSA-N
MW391.32 g/mol
LogP5.51
Rot. Bonds3

About 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 25377303) has the molecular formula C19H16Cl2N2OS and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID25377303
Molecular FormulaC19H16Cl2N2OS
Molecular Weight391.32 g/mol
Exact Mass390.04
IUPAC Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H16Cl2N2OS/c20-13-8-7-12(10-14(13)21)11-18(24)23-9-3-5-16(23)19-22-15-4-1-2-6-17(15)25-19/h1-2,4,6-8,10,16H,3,5,9,11H2/t16-/m1/s1
InChIKeyQHCXYSIRIXRSTP-MRXNPFEDSA-N
XLogP5.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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]-2-(2-chloro-6-fluorophenyl)ethanone
CID 25377292
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 41105399
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 41111587
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide
CID 51662739

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 25377303) is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is QHCXYSIRIXRSTP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS/c20-13-8-7-12(10-14(13)21)11-18(24)23-9-3-5-16(23)19-22-15-4-1-2-6-17(15)25-19/h1-2,4,6-8,10,16H,3,5,9,11H2/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 391.32 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 25377303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).