2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C21H21N3O2S2 — CID 141142066

About 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 141142066) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 141142066
• Molecular Formula: C21H21N3O2S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.11
• IUPAC Name: 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• SMILES: CC(C)(Sc1nc(CCNN2c3cccc(-c4ccccc4)c32)cs1)C(=O)O
• InChI: InChI=1S/C21H21N3O2S2/c1-21(2,19(25)26)28-20-23-15(13-27-20)11-12-22-24-17-10-6-9-16(18(17)24)14-7-4-3-5-8-14/h3-10,13,22H,11-12H2,1-2H3,(H,25,26)
• InChIKey: OKSKKWOGRXQYRQ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 65.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 141142066) is 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCNN2c3cccc(-c4ccccc4)c32)cs1)C(=O)O.

What is the InChIKey of 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is OKSKKWOGRXQYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-21(2,19(25)26)28-20-23-15(13-27-20)11-12-22-24-17-10-6-9-16(18(17)24)14-7-4-3-5-8-14/h3-10,13,22H,11-12H2,1-2H3,(H,25,26).

What are the key properties of 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 411.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 141142066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).