3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one

C17H12BrNO2S — CID 102100688

IUPAC3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OCC(c2ccccc2)N1c1sc2ccccc2c1Br
InChIInChI=1S/C17H12BrNO2S/c18-15-12-8-4-5-9-14(12)22-16(15)19-13(10-21-17(19)20)11-6-2-1-3-7-11/h1-9,13H,10H2
InChIKeyZRQRHCFCTWXFIC-UHFFFAOYSA-N
MW374.26 g/mol
LogP5.36
Rot. Bonds2

About 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one

3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102100688) has the molecular formula C17H12BrNO2S and a molecular weight of 374.26 g/mol. Its IUPAC name is 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one
PubChem CID102100688
Molecular FormulaC17H12BrNO2S
Molecular Weight374.26 g/mol
Exact Mass372.98
IUPAC Name3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OCC(c2ccccc2)N1c1sc2ccccc2c1Br
InChIInChI=1S/C17H12BrNO2S/c18-15-12-8-4-5-9-14(12)22-16(15)19-13(10-21-17(19)20)11-6-2-1-3-7-11/h1-9,13H,10H2
InChIKeyZRQRHCFCTWXFIC-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.26
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-3-[3-(2-phenylethynyl)-1-benzofuran-2-yl]-1,3-oxazolidin-2-one
CID 102100692
(4S)-3-(3-methoxyphenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 34179074
(4R)-4-phenyl-3-(1-phenyltriazol-4-yl)-1,3-oxazolidin-2-one
CID 11616487
(4R)-3-(3-methyl-1H-inden-2-yl)-4-phenyl-1,3-oxazolidin-2-one
CID 102208888
4-phenyl-3-piperazin-1-yl-1,3-oxazolidin-2-one
CID 22291162
(4R)-3-[[2-[[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]methyl]-4-phenyl-1,3-oxazolidin-2-one
CID 138601240
(4S)-3-(2-oxoethenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 10420408
4-phenyl-3-prop-2-ynyl-1,3-oxazolidin-2-one
CID 73115367
(4S)-3-imidazo[1,2-a]pyridin-7-yl-4-phenyl-1,3-oxazolidin-2-one
CID 51030219
(4R)-3-(1-benzyltriazol-4-yl)-4-phenyl-1,3-oxazolidin-2-one
CID 11681291
(4R)-3-[(1S,2S,6S,7R)-5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101266925
(4R)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 156507287

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one (CID 102100688) is 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one is O=C1OCC(c2ccccc2)N1c1sc2ccccc2c1Br.
What is the InChIKey of 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is ZRQRHCFCTWXFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2S/c18-15-12-8-4-5-9-14(12)22-16(15)19-13(10-21-17(19)20)11-6-2-1-3-7-11/h1-9,13H,10H2.
What are the key properties of 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one?
3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 374.26 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-benzothiophen-2-yl)-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102100688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).