3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one

C17H23NO4S — CID 122382984

IUPAC3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one
SMILESCCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1
InChIInChI=1S/C17H23NO4S/c1-3-4-15(11-16(19)18-9-10-22-17(18)20)23-12-13-5-7-14(21-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1
InChIKeyABXAEMAZEDCGDX-HNNXBMFYSA-N
MW337.44 g/mol
LogP3.47
Rot. Bonds8

About 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one

3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 122382984) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one
PubChem CID122382984
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one
SMILESCCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1
InChIInChI=1S/C17H23NO4S/c1-3-4-15(11-16(19)18-9-10-22-17(18)20)23-12-13-5-7-14(21-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1
InChIKeyABXAEMAZEDCGDX-HNNXBMFYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

S-[3-(4-methoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 9801420
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
3-[2-(4-Methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 3240837
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
S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride
CID 11563715
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
8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide
CID 10480544
3-Thiazolidineacetic acid, 5-[(4-methoxyphenyl)methyl]-2,4-dioxo-
CID 86087898

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one (CID 122382984) is 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one is CCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1.
What is the InChIKey of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is ABXAEMAZEDCGDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-4-15(11-16(19)18-9-10-22-17(18)20)23-12-13-5-7-14(21-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 337.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 122382984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).