2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one

C11H13N3O4S — CID 66149817

IUPAC2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one
SMILESCc1cc(=O)n(C(=O)CSc2ncc(CO)n2C)o1
InChIInChI=1S/C11H13N3O4S/c1-7-3-9(16)14(18-7)10(17)6-19-11-12-4-8(5-15)13(11)2/h3-4,15H,5-6H2,1-2H3
InChIKeyFIDYNQRHOKWAOP-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.41
Rot. Bonds4

About 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one

2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one (PubChem CID 66149817) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one.

Molecular Properties

Compound Name2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one
PubChem CID66149817
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one
SMILESCc1cc(=O)n(C(=O)CSc2ncc(CO)n2C)o1
InChIInChI=1S/C11H13N3O4S/c1-7-3-9(16)14(18-7)10(17)6-19-11-12-4-8(5-15)13(11)2/h3-4,15H,5-6H2,1-2H3
InChIKeyFIDYNQRHOKWAOP-UHFFFAOYSA-N
XLogP0.41
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one?
The IUPAC name of 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one (CID 66149817) is 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one.
What is the SMILES notation for 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one?
The canonical SMILES for 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one is Cc1cc(=O)n(C(=O)CSc2ncc(CO)n2C)o1.
What is the InChIKey of 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one?
The InChIKey is FIDYNQRHOKWAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-7-3-9(16)14(18-7)10(17)6-19-11-12-4-8(5-15)13(11)2/h3-4,15H,5-6H2,1-2H3.
What are the key properties of 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one?
2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one has a molecular weight of 283.31 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-5-methyl-1,2-oxazol-3-one is sourced from PubChem (CID 66149817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).