2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid

C12H13NO4S — CID 113371753

IUPAC2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid
SMILESCc1ccc(SCC2CNC(=O)O2)cc1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-7-2-3-9(4-10(7)11(14)15)18-6-8-5-13-12(16)17-8/h2-4,8H,5-6H2,1H3,(H,13,16)(H,14,15)
InChIKeyRLQJYBSHHLBOQE-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.89
Rot. Bonds4

About 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid

2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid (PubChem CID 113371753) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid
PubChem CID113371753
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid
SMILESCc1ccc(SCC2CNC(=O)O2)cc1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-7-2-3-9(4-10(7)11(14)15)18-6-8-5-13-12(16)17-8/h2-4,8H,5-6H2,1H3,(H,13,16)(H,14,15)
InChIKeyRLQJYBSHHLBOQE-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-({[(2-Methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2446596
4-((2-((tert-Butoxycarbonyl)amino)ethyl)sulfonyl)-3-fluoro-2-methylbenzoic acid
CID 135372762
4-Fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 80548994
4-Fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
CID 80555458
4-Fluoro-3-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid
CID 80556583
4-Fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 80556617
4-Fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557257
2-Fluoro-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
CID 104066329
2-Fluoro-5-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 104066379
2-Methyl-5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbenzoic acid
CID 104066727
2-Fluoro-5-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 104067865
2-Fluoro-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid
CID 113371684

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid (CID 113371753) is 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid is Cc1ccc(SCC2CNC(=O)O2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid?
The InChIKey is RLQJYBSHHLBOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-7-2-3-9(4-10(7)11(14)15)18-6-8-5-13-12(16)17-8/h2-4,8H,5-6H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid?
2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).