3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

C20H21NO4S — CID 56595237

IUPAC3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(CS[C@H](CC(=O)N2CCOC2=O)c2ccccc2)cc1
InChIInChI=1S/C20H21NO4S/c1-24-17-9-7-15(8-10-17)14-26-18(16-5-3-2-4-6-16)13-19(22)21-11-12-25-20(21)23/h2-10,18H,11-14H2,1H3/t18-/m1/s1
InChIKeyOTOGLCIMMZLGDW-GOSISDBHSA-N
MW371.46 g/mol
LogP4.04
Rot. Bonds7

About 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 56595237) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID56595237
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(CS[C@H](CC(=O)N2CCOC2=O)c2ccccc2)cc1
InChIInChI=1S/C20H21NO4S/c1-24-17-9-7-15(8-10-17)14-26-18(16-5-3-2-4-6-16)13-19(22)21-11-12-25-20(21)23/h2-10,18H,11-14H2,1H3/t18-/m1/s1
InChIKeyOTOGLCIMMZLGDW-GOSISDBHSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-[(2,4-Dioxo-5-thiazolidinyl)methyl]phenoxy]ethyl]-N-methyl-1,2-dithiolane-3-pentanamide
CID 9804695
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methyl-6,8-bis(sulfanyl)octanamide
CID 9912595
S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] ethanethioate
CID 9807742
Disodium;4-[3-(3-carboxylatopropanoylsulfanyl)-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate
CID 11520488
S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride
CID 11534535
Sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate
CID 23666189
Sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate
CID 23672286
(E)-8-(4-methoxyphenyl)-7-phenyl-1-pyrrolidin-1-ylnon-7-en-1-one
CID 156011523
N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide
CID 10007127
N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
CID 10030744
N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
CID 10050467
N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide
CID 10077378

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (CID 56595237) is 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is COc1ccc(CS[C@H](CC(=O)N2CCOC2=O)c2ccccc2)cc1.
What is the InChIKey of 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is OTOGLCIMMZLGDW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-24-17-9-7-15(8-10-17)14-26-18(16-5-3-2-4-6-16)13-19(22)21-11-12-25-20(21)23/h2-10,18H,11-14H2,1H3/t18-/m1/s1.
What are the key properties of 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?
3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 371.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 56595237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).