5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole

C16H16N2O3S — CID 164624578

IUPAC5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(COC3CC(N=C=S)C3)on2)cc1
InChIInChI=1S/C16H16N2O3S/c1-19-13-4-2-11(3-5-13)16-8-15(21-18-16)9-20-14-6-12(7-14)17-10-22/h2-5,8,12,14H,6-7,9H2,1H3
InChIKeyJJHNWOPOZPHZPC-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.50
Rot. Bonds6

About 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole

5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 164624578) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole
PubChem CID164624578
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(COC3CC(N=C=S)C3)on2)cc1
InChIInChI=1S/C16H16N2O3S/c1-19-13-4-2-11(3-5-13)16-8-15(21-18-16)9-20-14-6-12(7-14)17-10-22/h2-5,8,12,14H,6-7,9H2,1H3
InChIKeyJJHNWOPOZPHZPC-UHFFFAOYSA-N
XLogP3.50
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Disoxaril
CID 55717
Win 52035
CID 1786
Win 56590
CID 3082640
Isoxazole, 5-(7-(4-(4,5-dihydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-
CID 1790
3-methyl-5-(7-(4-((4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy)heptyl)-1,2-oxazole
CID 5272139
5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
CID 5289566
5-[(4-Fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1480817
3-Methyl-5-[5-[4-(4-methyl-4,5-dihydrooxazol-2-yl)phenoxy]pentyl]isoxazole
CID 1787
Compound III(S)
CID 441049
Isoxazole, 5-(6-(4-(4,5-dihydro-2-oxazolyl)phenoxy)hexyl)-3-methyl-
CID 5272156
3-methyl-5-[7-[4-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-1,2-oxazole
CID 10043831
3-methyl-5-[7-[4-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-1,2-oxazole
CID 10383652

Frequently Asked Questions

What is the IUPAC name of 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole (CID 164624578) is 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2cc(COC3CC(N=C=S)C3)on2)cc1.
What is the InChIKey of 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is JJHNWOPOZPHZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-19-13-4-2-11(3-5-13)16-8-15(21-18-16)9-20-14-6-12(7-14)17-10-22/h2-5,8,12,14H,6-7,9H2,1H3.
What are the key properties of 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole?
5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 316.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-isothiocyanatocyclobutyl)oxymethyl]-3-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 164624578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).