3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one

C16H17BrN2O2S — CID 121150437

IUPAC3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CCC(Oc2nccs2)C1
InChIInChI=1S/C16H17BrN2O2S/c17-14-4-2-1-3-12(14)5-6-15(20)19-9-7-13(11-19)21-16-18-8-10-22-16/h1-4,8,10,13H,5-7,9,11H2
InChIKeyHBMKKUBAMANTIX-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.52
Rot. Bonds5

About 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one

3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 121150437) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
PubChem CID121150437
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CCC(Oc2nccs2)C1
InChIInChI=1S/C16H17BrN2O2S/c17-14-4-2-1-3-12(14)5-6-15(20)19-9-7-13(11-19)21-16-18-8-10-22-16/h1-4,8,10,13H,5-7,9,11H2
InChIKeyHBMKKUBAMANTIX-UHFFFAOYSA-N
XLogP3.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]propan-1-one
CID 90627522
3-(benzenesulfonyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150388
3-(4-propoxyphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150439
phenyl-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150299
2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150581
3-(4-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]propan-1-one
CID 90627523
2-(benzimidazol-1-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150531
2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150572
methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate
CID 121150532
2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150602
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397
2,2-dimethyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150296

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one (CID 121150437) is 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccccc1Br)N1CCC(Oc2nccs2)C1.
What is the InChIKey of 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is HBMKKUBAMANTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c17-14-4-2-1-3-12(14)5-6-15(20)19-9-7-13(11-19)21-16-18-8-10-22-16/h1-4,8,10,13H,5-7,9,11H2.
What are the key properties of 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one?
3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 381.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121150437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).