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

C21H31NO4S — CID 134999259

IUPAC3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1
InChIInChI=1S/C21H31NO4S/c1-3-4-5-6-7-8-19(15-20(23)22-13-14-26-21(22)24)27-16-17-9-11-18(25-2)12-10-17/h9-12,19H,3-8,13-16H2,1-2H3/t19-/m0/s1
InChIKeyWFVMJVXYVXZXQA-IBGZPJMESA-N
MW393.55 g/mol
LogP5.03
Rot. Bonds12

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

3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one (PubChem CID 134999259) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one
PubChem CID134999259
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1
InChIInChI=1S/C21H31NO4S/c1-3-4-5-6-7-8-19(15-20(23)22-13-14-26-21(22)24)27-16-17-9-11-18(25-2)12-10-17/h9-12,19H,3-8,13-16H2,1-2H3/t19-/m0/s1
InChIKeyWFVMJVXYVXZXQA-IBGZPJMESA-N
XLogP5.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.03
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]decanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one (CID 134999259) is 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one is CCCCCCC[C@@H](CC(=O)N1CCOC1=O)SCc1ccc(OC)cc1.
What is the InChIKey of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one?
The InChIKey is WFVMJVXYVXZXQA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31NO4S/c1-3-4-5-6-7-8-19(15-20(23)22-13-14-26-21(22)24)27-16-17-9-11-18(25-2)12-10-17/h9-12,19H,3-8,13-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-3-[(4-methoxyphenyl)methylsulfanyl]decanoyl]-1,3-oxazolidin-2-one has a molecular weight of 393.55 g/mol, XLogP of 5.03, 12 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]decanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134999259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).