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

C18H17FN2OS2 — CID 51124552

IUPAC1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nccs2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H17FN2OS2/c1-12-9-16(17(22)11-24-18-20-7-8-23-18)13(2)21(12)10-14-3-5-15(19)6-4-14/h3-9H,10-11H2,1-2H3
InChIKeyMVFZMSQNKRPQQU-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.72
Rot. Bonds6

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

1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone (PubChem CID 51124552) has the molecular formula C18H17FN2OS2 and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone
PubChem CID51124552
Molecular FormulaC18H17FN2OS2
Molecular Weight360.48 g/mol
Exact Mass360.08
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nccs2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H17FN2OS2/c1-12-9-16(17(22)11-24-18-20-7-8-23-18)13(2)21(12)10-14-3-5-15(19)6-4-14/h3-9H,10-11H2,1-2H3
InChIKeyMVFZMSQNKRPQQU-UHFFFAOYSA-N
XLogP4.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone (CID 51124552) is 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nccs2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The InChIKey is MVFZMSQNKRPQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS2/c1-12-9-16(17(22)11-24-18-20-7-8-23-18)13(2)21(12)10-14-3-5-15(19)6-4-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone has a molecular weight of 360.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1,3-thiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 51124552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).