2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide

C19H21F2N3O2S — CID 138682988

IUPAC2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide
SMILESCn1c(CC(=O)NC2CCOC2)c2n(c1=S)CC(c1c(F)cccc1F)C2
InChIInChI=1S/C19H21F2N3O2S/c1-23-15(8-17(25)22-12-5-6-26-10-12)16-7-11(9-24(16)19(23)27)18-13(20)3-2-4-14(18)21/h2-4,11-12H,5-10H2,1H3,(H,22,25)
InChIKeyZEBAAKYSHYTNTH-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.62
Rot. Bonds4

About 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide

2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide (PubChem CID 138682988) has the molecular formula C19H21F2N3O2S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide
PubChem CID138682988
Molecular FormulaC19H21F2N3O2S
Molecular Weight393.46 g/mol
Exact Mass393.13
IUPAC Name2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide
SMILESCn1c(CC(=O)NC2CCOC2)c2n(c1=S)CC(c1c(F)cccc1F)C2
InChIInChI=1S/C19H21F2N3O2S/c1-23-15(8-17(25)22-12-5-6-26-10-12)16-7-11(9-24(16)19(23)27)18-13(20)3-2-4-14(18)21/h2-4,11-12H,5-10H2,1H3,(H,22,25)
InChIKeyZEBAAKYSHYTNTH-UHFFFAOYSA-N
XLogP2.62
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The IUPAC name of 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide (CID 138682988) is 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide.
What is the SMILES notation for 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The canonical SMILES for 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide is Cn1c(CC(=O)NC2CCOC2)c2n(c1=S)CC(c1c(F)cccc1F)C2.
What is the InChIKey of 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The InChIKey is ZEBAAKYSHYTNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2S/c1-23-15(8-17(25)22-12-5-6-26-10-12)16-7-11(9-24(16)19(23)27)18-13(20)3-2-4-14(18)21/h2-4,11-12H,5-10H2,1H3,(H,22,25).
What are the key properties of 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide?
2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide has a molecular weight of 393.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide is sourced from PubChem (CID 138682988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).