[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone

C17H15BrN2O2S2 — CID 16671405

IUPAC[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1ccc(Br)s1)N1CCC[C@H]1[C@H](O)c1nc2ccccc2s1
InChIInChI=1S/C17H15BrN2O2S2/c18-14-8-7-13(23-14)17(22)20-9-3-5-11(20)15(21)16-19-10-4-1-2-6-12(10)24-16/h1-2,4,6-8,11,15,21H,3,5,9H2/t11-,15-/m0/s1
InChIKeyGUPLGCSPPVUEHW-NHYWBVRUSA-N
MW423.36 g/mol
LogP4.46
Rot. Bonds3

About [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone

[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone (PubChem CID 16671405) has the molecular formula C17H15BrN2O2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone
PubChem CID16671405
Molecular FormulaC17H15BrN2O2S2
Molecular Weight423.36 g/mol
Exact Mass421.98
IUPAC Name[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1ccc(Br)s1)N1CCC[C@H]1[C@H](O)c1nc2ccccc2s1
InChIInChI=1S/C17H15BrN2O2S2/c18-14-8-7-13(23-14)17(22)20-9-3-5-11(20)15(21)16-19-10-4-1-2-6-12(10)24-16/h1-2,4,6-8,11,15,21H,3,5,9H2/t11-,15-/m0/s1
InChIKeyGUPLGCSPPVUEHW-NHYWBVRUSA-N
XLogP4.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 18502778
[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone
CID 95791791
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
CID 7120966
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol
CID 10037023
2-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 67452508
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4019074
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878353

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone?
The IUPAC name of [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone (CID 16671405) is [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone?
The canonical SMILES for [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone is O=C(c1ccc(Br)s1)N1CCC[C@H]1[C@H](O)c1nc2ccccc2s1.
What is the InChIKey of [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone?
The InChIKey is GUPLGCSPPVUEHW-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H15BrN2O2S2/c18-14-8-7-13(23-14)17(22)20-9-3-5-11(20)15(21)16-19-10-4-1-2-6-12(10)24-16/h1-2,4,6-8,11,15,21H,3,5,9H2/t11-,15-/m0/s1.
What are the key properties of [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone?
[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone has a molecular weight of 423.36 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone is sourced from PubChem (CID 16671405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).