(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one

C18H21FN4O2S — CID 162761531

IUPAC(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one
SMILESC[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CC[C@H](F)C1
InChIInChI=1S/C18H21FN4O2S/c1-10-13(9-22-6-4-11(19)8-22)23(17(24)20-10)18-21-16-12-5-7-25-14(12)2-3-15(16)26-18/h2-3,10-11,13H,4-9H2,1H3,(H,20,24)/t10-,11-,13+/m0/s1
InChIKeyOEVXNOODVXGRMK-GMXVVIOVSA-N
MW376.46 g/mol
LogP2.56
Rot. Bonds3

About (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one

(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one (PubChem CID 162761531) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one
PubChem CID162761531
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one
SMILESC[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CC[C@H](F)C1
InChIInChI=1S/C18H21FN4O2S/c1-10-13(9-22-6-4-11(19)8-22)23(17(24)20-10)18-21-16-12-5-7-25-14(12)2-3-15(16)26-18/h2-3,10-11,13H,4-9H2,1H3,(H,20,24)/t10-,11-,13+/m0/s1
InChIKeyOEVXNOODVXGRMK-GMXVVIOVSA-N
XLogP2.56
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one (CID 162761531) is (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one is C[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CC[C@H](F)C1.
What is the InChIKey of (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one?
The InChIKey is OEVXNOODVXGRMK-GMXVVIOVSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-10-13(9-22-6-4-11(19)8-22)23(17(24)20-10)18-21-16-12-5-7-25-14(12)2-3-15(16)26-18/h2-3,10-11,13H,4-9H2,1H3,(H,20,24)/t10-,11-,13+/m0/s1.
What are the key properties of (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one?
(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one has a molecular weight of 376.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one is sourced from PubChem (CID 162761531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).