ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C15H15BrFN3O4S2 — CID 39880735

About ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 39880735) has the molecular formula C15H15BrFN3O4S2 and a molecular weight of 464.34 g/mol. Its IUPAC name is ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 39880735
• Molecular Formula: C15H15BrFN3O4S2
• Molecular Weight: 464.34 g/mol
• Exact Mass: 462.97
• IUPAC Name: ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(F)cc2Br)s1
• InChI: InChI=1S/C15H15BrFN3O4S2/c1-3-23-12(21)7-25-15-20-19-14(26-15)18-13(22)8(2)24-11-5-4-9(17)6-10(11)16/h4-6,8H,3,7H2,1-2H3,(H,18,19,22)/t8-/m1/s1
• InChIKey: UAEAKQAVEJJELU-MRVPVSSYSA-N
• XLogP: 3.50
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.34
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 39880735) is ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(F)cc2Br)s1.

What is the InChIKey of ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is UAEAKQAVEJJELU-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H15BrFN3O4S2/c1-3-23-12(21)7-25-15-20-19-14(26-15)18-13(22)8(2)24-11-5-4-9(17)6-10(11)16/h4-6,8H,3,7H2,1-2H3,(H,18,19,22)/t8-/m1/s1.

What are the key properties of ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 464.34 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 39880735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).