1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone

C12H14N2O2S — CID 103520218

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
SMILESCc1coc(SCC(=O)c2cc(C)[nH]c2C)n1
InChIInChI=1S/C12H14N2O2S/c1-7-4-10(9(3)13-7)11(15)6-17-12-14-8(2)5-16-12/h4-5,13H,6H2,1-3H3
InChIKeyHDDFYOOHOSSJTH-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.90
Rot. Bonds4

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone (PubChem CID 103520218) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
PubChem CID103520218
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
SMILESCc1coc(SCC(=O)c2cc(C)[nH]c2C)n1
InChIInChI=1S/C12H14N2O2S/c1-7-4-10(9(3)13-7)11(15)6-17-12-14-8(2)5-16-12/h4-5,13H,6H2,1-3H3
InChIKeyHDDFYOOHOSSJTH-UHFFFAOYSA-N
XLogP2.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone (CID 103520218) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone is Cc1coc(SCC(=O)c2cc(C)[nH]c2C)n1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The InChIKey is HDDFYOOHOSSJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7-4-10(9(3)13-7)11(15)6-17-12-14-8(2)5-16-12/h4-5,13H,6H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone has a molecular weight of 250.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 103520218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).