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

C19H27NO4S — CID 135000818

IUPAC3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one
SMILESCCCCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1
InChIInChI=1S/C19H27NO4S/c1-3-4-5-6-17(13-18(21)20-11-12-24-19(20)22)25-14-15-7-9-16(23-2)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3/t17-/m0/s1
InChIKeyXVZCHXHGMCWRBP-KRWDZBQOSA-N
MW365.50 g/mol
LogP4.25
Rot. Bonds10

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

3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one (PubChem CID 135000818) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one
PubChem CID135000818
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one
SMILESCCCCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1
InChIInChI=1S/C19H27NO4S/c1-3-4-5-6-17(13-18(21)20-11-12-24-19(20)22)25-14-15-7-9-16(23-2)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3/t17-/m0/s1
InChIKeyXVZCHXHGMCWRBP-KRWDZBQOSA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cay10506
CID 9955612
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
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
5-[4-(2-Methylaminoethoxy)-benzyl]-thiazolidine-2,4-dione
CID 10356320
12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide
CID 10098837

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one (CID 135000818) is 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one is CCCCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1.
What is the InChIKey of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one?
The InChIKey is XVZCHXHGMCWRBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-3-4-5-6-17(13-18(21)20-11-12-24-19(20)22)25-14-15-7-9-16(23-2)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]octanoyl]-1,3-oxazolidin-2-one has a molecular weight of 365.50 g/mol, XLogP of 4.25, 10 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]octanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135000818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).