5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole

C9H13BrN2O2S2 — CID 95804178

IUPAC5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole
SMILESCc1nc([C@@H]2CCCN2S(C)(=O)=O)sc1Br
InChIInChI=1S/C9H13BrN2O2S2/c1-6-8(10)15-9(11-6)7-4-3-5-12(7)16(2,13)14/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyHVPQOVDNCVTIMH-ZETCQYMHSA-N
MW325.25 g/mol
LogP2.31
Rot. Bonds2

About 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole

5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole (PubChem CID 95804178) has the molecular formula C9H13BrN2O2S2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole
PubChem CID95804178
Molecular FormulaC9H13BrN2O2S2
Molecular Weight325.25 g/mol
Exact Mass323.96
IUPAC Name5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole
SMILESCc1nc([C@@H]2CCCN2S(C)(=O)=O)sc1Br
InChIInChI=1S/C9H13BrN2O2S2/c1-6-8(10)15-9(11-6)7-4-3-5-12(7)16(2,13)14/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyHVPQOVDNCVTIMH-ZETCQYMHSA-N
XLogP2.31
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(5-bromothiophen-2-yl)-1-methylsulfonylpyrrolidine
CID 124885695
3,5-dimethyl-4-(1-methylsulfonylpyrrolidin-2-yl)-1,2-oxazole
CID 53009594
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266
5-methyl-3-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 93070178
(2S)-2-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidine
CID 95770649
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2S)-2-(4-chlorophenyl)-1-methylsulfonylpyrrolidine
CID 51694759
4-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine
CID 110259453
5-cyclobutyl-3-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 119043575
2-methyl-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 95841554
5-bromo-4-methyl-2-piperidin-2-yl-1,3-thiazole
CID 83693618
4-chloro-6-methyl-2-[(2R)-1-methylsulfonylpiperidin-2-yl]pyrimidine
CID 95804534

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole (CID 95804178) is 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole is Cc1nc([C@@H]2CCCN2S(C)(=O)=O)sc1Br.
What is the InChIKey of 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is HVPQOVDNCVTIMH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13BrN2O2S2/c1-6-8(10)15-9(11-6)7-4-3-5-12(7)16(2,13)14/h7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole?
5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 325.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 95804178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).