2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C17H17FN2OS2 — CID 2373883

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSC2=NCCS2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN2OS2/c1-11-9-15(16(21)10-23-17-19-7-8-22-17)12(2)20(11)14-5-3-13(18)4-6-14/h3-6,9H,7-8,10H2,1-2H3
InChIKeyTVVLOQRJYFBXPA-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.25
Rot. Bonds4

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2373883) has the molecular formula C17H17FN2OS2 and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2373883
Molecular FormulaC17H17FN2OS2
Molecular Weight348.47 g/mol
Exact Mass348.08
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSC2=NCCS2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN2OS2/c1-11-9-15(16(21)10-23-17-19-7-8-22-17)12(2)20(11)14-5-3-13(18)4-6-14/h3-6,9H,7-8,10H2,1-2H3
InChIKeyTVVLOQRJYFBXPA-UHFFFAOYSA-N
XLogP4.25
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2373883) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSC2=NCCS2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is TVVLOQRJYFBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS2/c1-11-9-15(16(21)10-23-17-19-7-8-22-17)12(2)20(11)14-5-3-13(18)4-6-14/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 348.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2373883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).