1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C28H25N3O2S — CID 67112008

About 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 67112008) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67112008
• Molecular Formula: C28H25N3O2S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.17
• IUPAC Name: 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: Cc1cc(-c2nc3ccc(C4(c5ccccc5)C=C4)nc3s2)cc(C)c1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C28H25N3O2S/c1-17-12-19(13-18(2)22(17)16-31-14-20(15-31)27(32)33)25-29-23-8-9-24(30-26(23)34-25)28(10-11-28)21-6-4-3-5-7-21/h3-13,20H,14-16H2,1-2H3,(H,32,33)
• InChIKey: PHLFRJHCLMHNDR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 67112008) is 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(-c2nc3ccc(C4(c5ccccc5)C=C4)nc3s2)cc(C)c1CN1CC(C(=O)O)C1.

What is the InChIKey of 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is PHLFRJHCLMHNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-17-12-19(13-18(2)22(17)16-31-14-20(15-31)27(32)33)25-29-23-8-9-24(30-26(23)34-25)28(10-11-28)21-6-4-3-5-7-21/h3-13,20H,14-16H2,1-2H3,(H,32,33).

What are the key properties of 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 467.59 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,6-dimethyl-4-[5-(1-phenylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67112008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).