(3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C14H13BrN2O2S — CID 170351361

IUPAC(3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2ncc(-c3cccc(Br)c3)s2)C1=O
InChIInChI=1S/C14H13BrN2O2S/c1-17-6-5-14(19,13(17)18)12-16-8-11(20-12)9-3-2-4-10(15)7-9/h2-4,7-8,19H,5-6H2,1H3/t14-/m1/s1
InChIKeyOOYIIGWPGMPQGG-CQSZACIVSA-N
MW353.24 g/mol
LogP2.62
Rot. Bonds2

About (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one

(3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170351361) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170351361
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name(3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2ncc(-c3cccc(Br)c3)s2)C1=O
InChIInChI=1S/C14H13BrN2O2S/c1-17-6-5-14(19,13(17)18)12-16-8-11(20-12)9-3-2-4-10(15)7-9/h2-4,7-8,19H,5-6H2,1H3/t14-/m1/s1
InChIKeyOOYIIGWPGMPQGG-CQSZACIVSA-N
XLogP2.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[5-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 176718970
(3R)-3-[3-(4-bromofuran-2-yl)phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 163303229
(3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326708
3-(5-bromothiophen-2-yl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 178130983
(3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170350779
3-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]benzamide
CID 175964567
3-[2-(6-chloro-2-pyridinyl)-1,3-thiazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326818
(3R)-3-hydroxy-1-methyl-3-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326465
tert-butyl-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]tin
CID 176894903
3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 163303332
(3R)-3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 163303279
3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 177263043

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170351361) is (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2ncc(-c3cccc(Br)c3)s2)C1=O.
What is the InChIKey of (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is OOYIIGWPGMPQGG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-17-6-5-14(19,13(17)18)12-16-8-11(20-12)9-3-2-4-10(15)7-9/h2-4,7-8,19H,5-6H2,1H3/t14-/m1/s1.
What are the key properties of (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 353.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170351361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).