[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate

C19H18N2O2S — CID 142046622

IUPAC[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate
SMILES[H]/N=C/SCc1ccc(OCCc2coc(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N2O2S/c20-14-24-13-15-6-8-18(9-7-15)22-11-10-17-12-23-19(21-17)16-4-2-1-3-5-16/h1-9,12,14,20H,10-11,13H2/b20-14+
InChIKeyMWZHDDNWUMEKKK-XSFVSMFZSA-N
MW338.43 g/mol
LogP4.80
Rot. Bonds8

About [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate

[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate (PubChem CID 142046622) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate.

Molecular Properties

Compound Name[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate
PubChem CID142046622
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate
SMILES[H]/N=C/SCc1ccc(OCCc2coc(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N2O2S/c20-14-24-13-15-6-8-18(9-7-15)22-11-10-17-12-23-19(21-17)16-4-2-1-3-5-16/h1-9,12,14,20H,10-11,13H2/b20-14+
InChIKeyMWZHDDNWUMEKKK-XSFVSMFZSA-N
XLogP4.80
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanehydrazide
CID 67706985
4-[2-[3-(bromomethyl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 18617241
N-methyl-2-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfanylacetohydrazide
CID 67706926
2-phenyl-4-[(4-propoxyphenoxy)methyl]-1,3-oxazole
CID 112787746
2-[acetyl-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-phenylacetic acid
CID 142216313
2-methylsulfonyl-1-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethanone
CID 59093125
2-[(2-benzoylphenyl)methyl]-3-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 143294203
4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 55542268
2-phenyl-4-propyl-1,3-oxazole
CID 23537835
4-(iodomethyl)-2-phenyl-1,3-oxazole
CID 15726804
N-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-phenoxyethanamine
CID 56679919
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551841

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate?
The IUPAC name of [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate (CID 142046622) is [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate.
What is the SMILES notation for [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate?
The canonical SMILES for [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate is [H]/N=C/SCc1ccc(OCCc2coc(-c3ccccc3)n2)cc1.
What is the InChIKey of [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate?
The InChIKey is MWZHDDNWUMEKKK-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H18N2O2S/c20-14-24-13-15-6-8-18(9-7-15)22-11-10-17-12-23-19(21-17)16-4-2-1-3-5-16/h1-9,12,14,20H,10-11,13H2/b20-14+.
What are the key properties of [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate?
[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate has a molecular weight of 338.43 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl methanimidothioate is sourced from PubChem (CID 142046622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).