3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one

C13H14N2O3S — CID 136554626

IUPAC3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one
SMILESCC(=O)C(C)=NOCc1nc(-c2cccs2)oc1C
InChIInChI=1S/C13H14N2O3S/c1-8(9(2)16)15-17-7-11-10(3)18-13(14-11)12-5-4-6-19-12/h4-6H,7H2,1-3H3
InChIKeyMIKPTCVYAWMYIP-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.19
Rot. Bonds5

About 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one

3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one (PubChem CID 136554626) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one.

Molecular Properties

Compound Name3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one
PubChem CID136554626
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one
SMILESCC(=O)C(C)=NOCc1nc(-c2cccs2)oc1C
InChIInChI=1S/C13H14N2O3S/c1-8(9(2)16)15-17-7-11-10(3)18-13(14-11)12-5-4-6-19-12/h4-6H,7H2,1-3H3
InChIKeyMIKPTCVYAWMYIP-UHFFFAOYSA-N
XLogP3.19
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
CID 75416781
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-pent-2-enoate
CID 55517849
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 18145180
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate
CID 24618782
4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 5076491
5-methyl-4-[(2-methylphenoxy)methyl]-2-thiophen-2-yl-1,3-oxazole
CID 55511571
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-acetamido-3-methylbenzoate
CID 24619139
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(methylamino)benzoate
CID 24651519
N-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethyl]thiophene-2-carboxamide
CID 110415417
4-(2-bromoethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 23352157
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24619120
2-[methyl-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]ethanol
CID 60712307

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one?
The IUPAC name of 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one (CID 136554626) is 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one.
What is the SMILES notation for 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one?
The canonical SMILES for 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one is CC(=O)C(C)=NOCc1nc(-c2cccs2)oc1C.
What is the InChIKey of 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one?
The InChIKey is MIKPTCVYAWMYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8(9(2)16)15-17-7-11-10(3)18-13(14-11)12-5-4-6-19-12/h4-6H,7H2,1-3H3.
What are the key properties of 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one?
3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one has a molecular weight of 278.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one is sourced from PubChem (CID 136554626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).