(5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one

C14H21FN2OS — CID 136503261

About (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one

(5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 136503261) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
• PubChem CID: 136503261
• Molecular Formula: C14H21FN2OS
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.14
• IUPAC Name: (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
• SMILES: CC(C)(F)[C@]1(C)S/C(=N/[C@H]2C[C@@H]3CCC2C3)NC1=O
• InChI: InChI=1S/C14H21FN2OS/c1-13(2,15)14(3)11(18)17-12(19-14)16-10-7-8-4-5-9(10)6-8/h8-10H,4-7H2,1-3H3,(H,16,17,18)/t8-,9?,10+,14-/m1/s1
• InChIKey: FTBSPSRDJAAHNV-UKHCSUJQSA-N
• XLogP: 2.90
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.40
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one (CID 136503261) is (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one is CC(C)(F)[C@]1(C)S/C(=N/[C@H]2C[C@@H]3CCC2C3)NC1=O.

What is the InChIKey of (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?

The InChIKey is FTBSPSRDJAAHNV-UKHCSUJQSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-13(2,15)14(3)11(18)17-12(19-14)16-10-7-8-4-5-9(10)6-8/h8-10H,4-7H2,1-3H3,(H,16,17,18)/t8-,9?,10+,14-/m1/s1.

What are the key properties of (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?

(5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 284.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 136503261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).