5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one

C12H11N3O2S — CID 116879346

IUPAC5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3cnc(CCS)[nH]3)ccc2o1
InChIInChI=1S/C12H11N3O2S/c16-12-15-8-5-7(1-2-10(8)17-12)9-6-13-11(14-9)3-4-18/h1-2,5-6,18H,3-4H2,(H,13,14)(H,15,16)
InChIKeyYWGQHWUZVORCCC-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.98
Rot. Bonds3

About 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one

5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116879346) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116879346
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3cnc(CCS)[nH]3)ccc2o1
InChIInChI=1S/C12H11N3O2S/c16-12-15-8-5-7(1-2-10(8)17-12)9-6-13-11(14-9)3-4-18/h1-2,5-6,18H,3-4H2,(H,13,14)(H,15,16)
InChIKeyYWGQHWUZVORCCC-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116878109
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 116879340
5-[2-(2-amino-1-hydroxyethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116881708
2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile
CID 116883173
2-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]ethanethiol
CID 116879281
5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116900382
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol
CID 116879358
2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol
CID 116879336
5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
CID 116831038
5-[2-(3-hydroxypropyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 116878465
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 116879346) is 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3cnc(CCS)[nH]3)ccc2o1.
What is the InChIKey of 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YWGQHWUZVORCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-12-15-8-5-7(1-2-10(8)17-12)9-6-13-11(14-9)3-4-18/h1-2,5-6,18H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one?
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 261.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116879346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).