[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone

C16H15BrN4O2S — CID 95791791

IUPAC[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone
SMILESO=C(c1[nH]ncc1Br)N1CCC[C@H]1[C@H](O)c1nc2ccccc2s1
InChIInChI=1S/C16H15BrN4O2S/c17-9-8-18-20-13(9)16(23)21-7-3-5-11(21)14(22)15-19-10-4-1-2-6-12(10)24-15/h1-2,4,6,8,11,14,22H,3,5,7H2,(H,18,20)/t11-,14-/m0/s1
InChIKeyUJWIPEYXYOVTLC-FZMZJTMJSA-N
MW407.29 g/mol
LogP3.12
Rot. Bonds3

About [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone

[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone (PubChem CID 95791791) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone
PubChem CID95791791
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone
SMILESO=C(c1[nH]ncc1Br)N1CCC[C@H]1[C@H](O)c1nc2ccccc2s1
InChIInChI=1S/C16H15BrN4O2S/c17-9-8-18-20-13(9)16(23)21-7-3-5-11(21)14(22)15-19-10-4-1-2-6-12(10)24-15/h1-2,4,6,8,11,14,22H,3,5,7H2,(H,18,20)/t11-,14-/m0/s1
InChIKeyUJWIPEYXYOVTLC-FZMZJTMJSA-N
XLogP3.12
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
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]-(5-bromothiophen-2-yl)methanone
CID 16671405
1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol
CID 10037023
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 95867712
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(4-bromo-1H-pyrazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 56725958
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone
CID 97317085
1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4019074
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone (CID 95791791) is [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone is O=C(c1[nH]ncc1Br)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]-(4-bromo-1H-pyrazol-5-yl)methanone?
The InChIKey is UJWIPEYXYOVTLC-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c17-9-8-18-20-13(9)16(23)21-7-3-5-11(21)14(22)15-19-10-4-1-2-6-12(10)24-15/h1-2,4,6,8,11,14,22H,3,5,7H2,(H,18,20)/t11-,14-/m0/s1.
What are the key properties of [(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone?
[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(4-bromo-1H-pyrazol-5-yl)methanone has a molecular weight of 407.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 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]-(4-bromo-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 95791791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).