2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one

C22H26N4O2S — CID 143467998

About 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one

2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one (PubChem CID 143467998) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one
• PubChem CID: 143467998
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one
• SMILES: CC1(C2=CCN(C(=O)c3ccncc3)CC2)S/C(=N/[C@H]2CC3CCC2C3)NC1=O
• InChI: InChI=1S/C22H26N4O2S/c1-22(17-6-10-26(11-7-17)19(27)15-4-8-23-9-5-15)20(28)25-21(29-22)24-18-13-14-2-3-16(18)12-14/h4-6,8-9,14,16,18H,2-3,7,10-13H2,1H3,(H,24,25,28)/t14?,16?,18-,22?/m0/s1
• InChIKey: HBDBCFCMYFWGQW-HLJYRGCISA-N
• XLogP: 3.02
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one (CID 143467998) is 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one is CC1(C2=CCN(C(=O)c3ccncc3)CC2)S/C(=N/[C@H]2CC3CCC2C3)NC1=O.

What is the InChIKey of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one?

The InChIKey is HBDBCFCMYFWGQW-HLJYRGCISA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-22(17-6-10-26(11-7-17)19(27)15-4-8-23-9-5-15)20(28)25-21(29-22)24-18-13-14-2-3-16(18)12-14/h4-6,8-9,14,16,18H,2-3,7,10-13H2,1H3,(H,24,25,28)/t14?,16?,18-,22?/m0/s1.

What are the key properties of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one?

2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 410.54 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(pyridine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 143467998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).