1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone

C18H17FN2O2S — CID 7484530

IUPAC1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3ccccc3F)c2C)no1
InChIInChI=1S/C18H17FN2O2S/c1-11-8-14(13(3)21(11)18-9-12(2)23-20-18)16(22)10-24-17-7-5-4-6-15(17)19/h4-9H,10H2,1-3H3
InChIKeyPORWEZSMCYYMAR-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.50
Rot. Bonds5

About 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone (PubChem CID 7484530) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone
PubChem CID7484530
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3ccccc3F)c2C)no1
InChIInChI=1S/C18H17FN2O2S/c1-11-8-14(13(3)21(11)18-9-12(2)23-20-18)16(22)10-24-17-7-5-4-6-15(17)19/h4-9H,10H2,1-3H3
InChIKeyPORWEZSMCYYMAR-UHFFFAOYSA-N
XLogP4.50
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone (CID 7484530) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone is Cc1cc(-n2c(C)cc(C(=O)CSc3ccccc3F)c2C)no1.
What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone?
The InChIKey is PORWEZSMCYYMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-11-8-14(13(3)21(11)18-9-12(2)23-20-18)16(22)10-24-17-7-5-4-6-15(17)19/h4-9H,10H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone?
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone has a molecular weight of 344.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 7484530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).