methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate

C22H24N2O5S — CID 170592275

IUPACmethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OC)ccc1-c1ccccc1SN(O)c1noc(C)c1C
InChIInChI=1S/C22H24N2O5S/c1-5-12-28-19-13-16(22(25)27-4)10-11-17(19)18-8-6-7-9-20(18)30-24(26)21-14(2)15(3)29-23-21/h6-11,13,26H,5,12H2,1-4H3
InChIKeyGMHIHGWEXOAMLX-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.44
Rot. Bonds8

About methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate

methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate (PubChem CID 170592275) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate
PubChem CID170592275
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OC)ccc1-c1ccccc1SN(O)c1noc(C)c1C
InChIInChI=1S/C22H24N2O5S/c1-5-12-28-19-13-16(22(25)27-4)10-11-17(19)18-8-6-7-9-20(18)30-24(26)21-14(2)15(3)29-23-21/h6-11,13,26H,5,12H2,1-4H3
InChIKeyGMHIHGWEXOAMLX-UHFFFAOYSA-N
XLogP5.44
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate
CID 91239065
methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate
CID 167442621
methyl 3-amino-4-propoxybenzoate
CID 43380309
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane
CID 170592372
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one
CID 170592192
CID 88555171
CID 88555171
methyl 3,4,5-tripropoxybenzoate
CID 19820325
methyl 3-formamido-4-propoxybenzoate
CID 135191960
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methyl 3-methyl-4-(2-propan-2-ylphenyl)benzoate
CID 24766142

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate?
The IUPAC name of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate (CID 170592275) is methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate.
What is the SMILES notation for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate?
The canonical SMILES for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate is CCCOc1cc(C(=O)OC)ccc1-c1ccccc1SN(O)c1noc(C)c1C.
What is the InChIKey of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate?
The InChIKey is GMHIHGWEXOAMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-5-12-28-19-13-16(22(25)27-4)10-11-17(19)18-8-6-7-9-20(18)30-24(26)21-14(2)15(3)29-23-21/h6-11,13,26H,5,12H2,1-4H3.
What are the key properties of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate?
methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate has a molecular weight of 428.51 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate is sourced from PubChem (CID 170592275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).