3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one

C17H14FN3OS — CID 156716708

IUPAC3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one
SMILESC=C/C(F)=C\c1c(-c2csc(-c3ccc[nH]c3=O)n2)c[nH]c1C
InChIInChI=1S/C17H14FN3OS/c1-3-11(18)7-13-10(2)20-8-14(13)15-9-23-17(21-15)12-5-4-6-19-16(12)22/h3-9,20H,1H2,2H3,(H,19,22)/b11-7+
InChIKeyCGFBOQUJJLVGIJ-YRNVUSSQSA-N
MW327.38 g/mol
LogP4.30
Rot. Bonds4

About 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one

3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one (PubChem CID 156716708) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one
PubChem CID156716708
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC Name3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one
SMILESC=C/C(F)=C\c1c(-c2csc(-c3ccc[nH]c3=O)n2)c[nH]c1C
InChIInChI=1S/C17H14FN3OS/c1-3-11(18)7-13-10(2)20-8-14(13)15-9-23-17(21-15)12-5-4-6-19-16(12)22/h3-9,20H,1H2,2H3,(H,19,22)/b11-7+
InChIKeyCGFBOQUJJLVGIJ-YRNVUSSQSA-N
XLogP4.30
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one (CID 156716708) is 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one is C=C/C(F)=C\c1c(-c2csc(-c3ccc[nH]c3=O)n2)c[nH]c1C.
What is the InChIKey of 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one?
The InChIKey is CGFBOQUJJLVGIJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H14FN3OS/c1-3-11(18)7-13-10(2)20-8-14(13)15-9-23-17(21-15)12-5-4-6-19-16(12)22/h3-9,20H,1H2,2H3,(H,19,22)/b11-7+.
What are the key properties of 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one?
3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one has a molecular weight of 327.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 156716708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).