[2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate

C21H17BrN4O5S2 — CID 171331884

About [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate

[2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate (PubChem CID 171331884) has the molecular formula C21H17BrN4O5S2 and a molecular weight of 549.43 g/mol. Its IUPAC name is [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
• PubChem CID: 171331884
• Molecular Formula: C21H17BrN4O5S2
• Molecular Weight: 549.43 g/mol
• Exact Mass: 547.98
• IUPAC Name: [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2nc(SC(C)C)ns2)cc(Br)c1OC(=O)c1ccco1
• InChI: InChI=1S/C21H17BrN4O5S2/c1-11(2)32-21-25-20(33-26-21)24-18(27)13(10-23)7-12-8-14(22)17(16(9-12)29-3)31-19(28)15-5-4-6-30-15/h4-9,11H,1-3H3,(H,24,25,26,27)
• InChIKey: FFOUVUGJBBKCFQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 127.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate?

The IUPAC name of [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate (CID 171331884) is [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate.

What is the SMILES notation for [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate?

The canonical SMILES for [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate is COc1cc(C=C(C#N)C(=O)Nc2nc(SC(C)C)ns2)cc(Br)c1OC(=O)c1ccco1.

What is the InChIKey of [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate?

The InChIKey is FFOUVUGJBBKCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O5S2/c1-11(2)32-21-25-20(33-26-21)24-18(27)13(10-23)7-12-8-14(22)17(16(9-12)29-3)31-19(28)15-5-4-6-30-15/h4-9,11H,1-3H3,(H,24,25,26,27).

What are the key properties of [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate?

[2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate has a molecular weight of 549.43 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 171331884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).