3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one

C15H15NO3S — CID 62299881

IUPAC3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(O)c3ccc(C)s3)ccc21
InChIInChI=1S/C15H15NO3S/c1-3-16-11-6-5-10(8-12(11)19-15(16)18)14(17)13-7-4-9(2)20-13/h4-8,14,17H,3H2,1-2H3
InChIKeyFSFPUVFZGFHWKE-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.07
Rot. Bonds3

About 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one

3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 62299881) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID62299881
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(O)c3ccc(C)s3)ccc21
InChIInChI=1S/C15H15NO3S/c1-3-16-11-6-5-10(8-12(11)19-15(16)18)14(17)13-7-4-9(2)20-13/h4-8,14,17H,3H2,1-2H3
InChIKeyFSFPUVFZGFHWKE-UHFFFAOYSA-N
XLogP3.07
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one (CID 62299881) is 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(O)c3ccc(C)s3)ccc21.
What is the InChIKey of 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is FSFPUVFZGFHWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-3-16-11-6-5-10(8-12(11)19-15(16)18)14(17)13-7-4-9(2)20-13/h4-8,14,17H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one?
3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 289.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).