3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one

C13H15N3O2S — CID 106258747

IUPAC3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one
SMILESCOc1ccc2c(c1)[nH]c(=S)n2C1CCN(C)C1=O
InChIInChI=1S/C13H15N3O2S/c1-15-6-5-11(12(15)17)16-10-4-3-8(18-2)7-9(10)14-13(16)19/h3-4,7,11H,5-6H2,1-2H3,(H,14,19)
InChIKeyBURXIFDUWSZXKK-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.11
Rot. Bonds2

About 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one

3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one (PubChem CID 106258747) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one
PubChem CID106258747
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one
SMILESCOc1ccc2c(c1)[nH]c(=S)n2C1CCN(C)C1=O
InChIInChI=1S/C13H15N3O2S/c1-15-6-5-11(12(15)17)16-10-4-3-8(18-2)7-9(10)14-13(16)19/h3-4,7,11H,5-6H2,1-2H3,(H,14,19)
InChIKeyBURXIFDUWSZXKK-UHFFFAOYSA-N
XLogP2.11
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one (CID 106258747) is 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one is COc1ccc2c(c1)[nH]c(=S)n2C1CCN(C)C1=O.
What is the InChIKey of 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one?
The InChIKey is BURXIFDUWSZXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-15-6-5-11(12(15)17)16-10-4-3-8(18-2)7-9(10)14-13(16)19/h3-4,7,11H,5-6H2,1-2H3,(H,14,19).
What are the key properties of 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one?
3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one has a molecular weight of 277.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106258747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).