6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one

C22H19FN2O4S — CID 175965482

About 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one

6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 175965482) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 175965482
• Molecular Formula: C22H19FN2O4S
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.10
• IUPAC Name: 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2ccc([C@@H](O)CN3CC4=CC(Oc5ccccc5F)=C[C@@]4(O)C3)cc2s1
• InChI: InChI=1S/C22H19FN2O4S/c23-16-3-1-2-4-19(16)29-15-8-14-10-25(12-22(14,28)9-15)11-18(26)13-5-6-17-20(7-13)30-21(27)24-17/h1-9,18,26,28H,10-12H2,(H,24,27)/t18-,22+/m0/s1
• InChIKey: MJVVZSJEQOURBL-PGRDOPGGSA-N
• XLogP: 2.71
• TPSA: 85.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one (CID 175965482) is 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc([C@@H](O)CN3CC4=CC(Oc5ccccc5F)=C[C@@]4(O)C3)cc2s1.

What is the InChIKey of 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one?

The InChIKey is MJVVZSJEQOURBL-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c23-16-3-1-2-4-19(16)29-15-8-14-10-25(12-22(14,28)9-15)11-18(26)13-5-6-17-20(7-13)30-21(27)24-17/h1-9,18,26,28H,10-12H2,(H,24,27)/t18-,22+/m0/s1.

What are the key properties of 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one?

6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 426.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-2-[(3aS)-5-(2-fluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 175965482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).