(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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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).