methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate

C18H22N2O4S — CID 178144090

IUPACmethyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate
SMILESCOc1ccc(COc2cc(/C(=N/C3COCC3C)SC)on2)cc1
InChIInChI=1S/C18H22N2O4S/c1-12-9-22-11-15(12)19-18(25-3)16-8-17(20-24-16)23-10-13-4-6-14(21-2)7-5-13/h4-8,12,15H,9-11H2,1-3H3/b19-18-
InChIKeyDYSMMPXXRFUKBY-HNENSFHCSA-N
MW362.45 g/mol
LogP3.41
Rot. Bonds6

About methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate

methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate (PubChem CID 178144090) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate
PubChem CID178144090
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate
SMILESCOc1ccc(COc2cc(/C(=N/C3COCC3C)SC)on2)cc1
InChIInChI=1S/C18H22N2O4S/c1-12-9-22-11-15(12)19-18(25-3)16-8-17(20-24-16)23-10-13-4-6-14(21-2)7-5-13/h4-8,12,15H,9-11H2,1-3H3/b19-18-
InChIKeyDYSMMPXXRFUKBY-HNENSFHCSA-N
XLogP3.41
TPSA66.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane
CID 178143881
ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane
CID 178143985
3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboxamide
CID 68516644
3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide
CID 178143927
3-[(4-methoxyphenyl)methoxy]-5-(2H-tetrazol-5-yl)-1,2-oxazole
CID 68558066
4-[(4-methoxyphenyl)methoxy]pyrimidine
CID 162347071
N-[[2-[(4-methoxyphenyl)methoxy]-4-pyridinyl]methyl]cyclopropanamine
CID 62291856
5-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]benzene-1,3-diol
CID 67997159
4-iodo-2-[(4-methoxyphenyl)methoxy]-5-methylpyridine
CID 157251524
1-(3,5-dimethylmorpholin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 110292319
3-methoxy-N-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 90573837
5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
CID 178144057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate (CID 178144090) is methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate is COc1ccc(COc2cc(/C(=N/C3COCC3C)SC)on2)cc1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate?
The InChIKey is DYSMMPXXRFUKBY-HNENSFHCSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12-9-22-11-15(12)19-18(25-3)16-8-17(20-24-16)23-10-13-4-6-14(21-2)7-5-13/h4-8,12,15H,9-11H2,1-3H3/b19-18-.
What are the key properties of methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate?
methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate has a molecular weight of 362.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate is sourced from PubChem (CID 178144090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).