5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one

C13H14FN3OS — CID 103592338

IUPAC5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CC1CCC(=O)N1
InChIInChI=1S/C13H14FN3OS/c1-7-4-11-10(5-9(7)14)16-13(19)17(11)6-8-2-3-12(18)15-8/h4-5,8H,2-3,6H2,1H3,(H,15,18)(H,16,19)
InChIKeyDDWBSDIXPZUSFK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.43
Rot. Bonds2

About 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one

5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one (PubChem CID 103592338) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
PubChem CID103592338
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CC1CCC(=O)N1
InChIInChI=1S/C13H14FN3OS/c1-7-4-11-10(5-9(7)14)16-13(19)17(11)6-8-2-3-12(18)15-8/h4-5,8H,2-3,6H2,1H3,(H,15,18)(H,16,19)
InChIKeyDDWBSDIXPZUSFK-UHFFFAOYSA-N
XLogP2.43
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one (CID 103592338) is 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one is Cc1cc2c(cc1F)[nH]c(=S)n2CC1CCC(=O)N1.
What is the InChIKey of 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one?
The InChIKey is DDWBSDIXPZUSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-7-4-11-10(5-9(7)14)16-13(19)17(11)6-8-2-3-12(18)15-8/h4-5,8H,2-3,6H2,1H3,(H,15,18)(H,16,19).
What are the key properties of 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one?
5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 103592338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).