[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate

C21H21F2N3O4S2 — CID 51957613

About [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate

[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate (PubChem CID 51957613) has the molecular formula C21H21F2N3O4S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate.

Molecular Properties

• Compound Name: [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
• PubChem CID: 51957613
• Molecular Formula: C21H21F2N3O4S2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.09
• IUPAC Name: [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
• SMILES: Cc1cc(C(=O)[C@H](C)OC(=O)[C@H](C)Sc2nncs2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C21H21F2N3O4S2/c1-11-9-17(12(2)26(11)15-5-7-16(8-6-15)30-20(22)23)18(27)13(3)29-19(28)14(4)32-21-25-24-10-31-21/h5-10,13-14,20H,1-4H3/t13-,14-/m0/s1
• InChIKey: IDPZFWHFRYZVCH-KBPBESRZSA-N
• XLogP: 4.84
• TPSA: 83.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?

The IUPAC name of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate (CID 51957613) is [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate.

What is the SMILES notation for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?

The canonical SMILES for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate is Cc1cc(C(=O)[C@H](C)OC(=O)[C@H](C)Sc2nncs2)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?

The InChIKey is IDPZFWHFRYZVCH-KBPBESRZSA-N. The full InChI is InChI=1S/C21H21F2N3O4S2/c1-11-9-17(12(2)26(11)15-5-7-16(8-6-15)30-20(22)23)18(27)13(3)29-19(28)14(4)32-21-25-24-10-31-21/h5-10,13-14,20H,1-4H3/t13-,14-/m0/s1.

What are the key properties of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?

[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate has a molecular weight of 481.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 51957613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).