[4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate

C15H16N2O4S — CID 135079855

IUPAC[4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate
SMILESCOc1ccc(CCC(SC#N)C(=O)N2CCOC2=O)cc1
InChIInChI=1S/C15H16N2O4S/c1-20-12-5-2-11(3-6-12)4-7-13(22-10-16)14(18)17-8-9-21-15(17)19/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyBUZPXKJJDWGLTO-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.19
Rot. Bonds6

About [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate

[4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate (PubChem CID 135079855) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate
PubChem CID135079855
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name[4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate
SMILESCOc1ccc(CCC(SC#N)C(=O)N2CCOC2=O)cc1
InChIInChI=1S/C15H16N2O4S/c1-20-12-5-2-11(3-6-12)4-7-13(22-10-16)14(18)17-8-9-21-15(17)19/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyBUZPXKJJDWGLTO-UHFFFAOYSA-N
XLogP2.19
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate with MolForge

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Launch Full Analysis

Related Compounds

Cay10506
CID 9955612
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
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 [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate?
The IUPAC name of [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate (CID 135079855) is [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate.
What is the SMILES notation for [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate?
The canonical SMILES for [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate is COc1ccc(CCC(SC#N)C(=O)N2CCOC2=O)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate?
The InChIKey is BUZPXKJJDWGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-20-12-5-2-11(3-6-12)4-7-13(22-10-16)14(18)17-8-9-21-15(17)19/h2-3,5-6,13H,4,7-9H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate?
[4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate has a molecular weight of 320.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl] thiocyanate is sourced from PubChem (CID 135079855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).