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

C17H19FN4O2S — CID 162761507

IUPAC(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one
SMILESC[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CC(F)C1
InChIInChI=1S/C17H19FN4O2S/c1-9-12(8-21-6-10(18)7-21)22(16(23)19-9)17-20-15-11-4-5-24-13(11)2-3-14(15)25-17/h2-3,9-10,12H,4-8H2,1H3,(H,19,23)/t9-,12+/m0/s1
InChIKeyYVKCBJKSRKFXIE-JOYOIKCWSA-N
MW362.43 g/mol
LogP2.17
Rot. Bonds3

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

(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one (PubChem CID 162761507) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-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-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one
PubChem CID162761507
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one
SMILESC[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CC(F)C1
InChIInChI=1S/C17H19FN4O2S/c1-9-12(8-21-6-10(18)7-21)22(16(23)19-9)17-20-15-11-4-5-24-13(11)2-3-14(15)25-17/h2-3,9-10,12H,4-8H2,1H3,(H,19,23)/t9-,12+/m0/s1
InChIKeyYVKCBJKSRKFXIE-JOYOIKCWSA-N
XLogP2.17
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-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-[(3-fluoroazetidin-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-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one (CID 162761507) is (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-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-[(3-fluoroazetidin-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-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one is C[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CC(F)C1.
What is the InChIKey of (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one?
The InChIKey is YVKCBJKSRKFXIE-JOYOIKCWSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-9-12(8-21-6-10(18)7-21)22(16(23)19-9)17-20-15-11-4-5-24-13(11)2-3-14(15)25-17/h2-3,9-10,12H,4-8H2,1H3,(H,19,23)/t9-,12+/m0/s1.
What are the key properties of (4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one?
(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one has a molecular weight of 362.43 g/mol, XLogP of 2.17, 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-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one is sourced from PubChem (CID 162761507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).