1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C17H16FN3OS2 — CID 984027

IUPAC1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)s1
InChIInChI=1S/C17H16FN3OS2/c1-10-8-13(16(22)9-23-17-20-19-12(3)24-17)11(2)21(10)15-7-5-4-6-14(15)18/h4-8H,9H2,1-3H3
InChIKeyGXTNOHCHTDCVCO-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.37
Rot. Bonds5

About 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 984027) has the molecular formula C17H16FN3OS2 and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID984027
Molecular FormulaC17H16FN3OS2
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)s1
InChIInChI=1S/C17H16FN3OS2/c1-10-8-13(16(22)9-23-17-20-19-12(3)24-17)11(2)21(10)15-7-5-4-6-14(15)18/h4-8H,9H2,1-3H3
InChIKeyGXTNOHCHTDCVCO-UHFFFAOYSA-N
XLogP4.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2200749
4-[2,5-Dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2507342
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2507482
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532010
1-[1-(3-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 2630328
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 8088850
2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-2-oxoethyl diethylcarbamodithioate
CID 2133019
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2161188
2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2373883
4-[2,5-Dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2532054
3-Tert-butyl-7-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 4881250
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 4814566

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 984027) is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)s1.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is GXTNOHCHTDCVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS2/c1-10-8-13(16(22)9-23-17-20-19-12(3)24-17)11(2)21(10)15-7-5-4-6-14(15)18/h4-8H,9H2,1-3H3.
What are the key properties of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 361.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 984027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).