5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

C12H9N3O2S — CID 116900382

IUPAC5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3ccnc(CS)n3)ccc2o1
InChIInChI=1S/C12H9N3O2S/c16-12-15-9-5-7(1-2-10(9)17-12)8-3-4-13-11(6-18)14-8/h1-5,18H,6H2,(H,15,16)
InChIKeyWUQROGCSKGQLDY-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.01
Rot. Bonds2

About 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116900382) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116900382
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3ccnc(CS)n3)ccc2o1
InChIInChI=1S/C12H9N3O2S/c16-12-15-9-5-7(1-2-10(9)17-12)8-3-4-13-11(6-18)14-8/h1-5,18H,6H2,(H,15,16)
InChIKeyWUQROGCSKGQLDY-UHFFFAOYSA-N
XLogP2.01
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile
CID 116901030
5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116901601
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116879346
5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one
CID 162757619
5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 98033764
[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900346
2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile
CID 116857937
5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116878109

Frequently Asked Questions

What is the IUPAC name of 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (CID 116900382) is 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3ccnc(CS)n3)ccc2o1.
What is the InChIKey of 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WUQROGCSKGQLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-12-15-9-5-7(1-2-10(9)17-12)8-3-4-13-11(6-18)14-8/h1-5,18H,6H2,(H,15,16).
What are the key properties of 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 259.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116900382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).