[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C20H20Br2N2O6S — CID 23807797

About [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23807797) has the molecular formula C20H20Br2N2O6S and a molecular weight of 576.26 g/mol. Its IUPAC name is [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23807797
• Molecular Formula: C20H20Br2N2O6S
• Molecular Weight: 576.26 g/mol
• Exact Mass: 573.94
• IUPAC Name: [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CO[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C20H20Br2N2O6S/c1-29-16(7-8-17(25)24-28)19(14-9-11(21)10-15(22)18(14)26)30-20(27)23-12-3-5-13(31-2)6-4-12/h3-10,16,19,26,28H,1-2H3,(H,23,27)(H,24,25)/b8-7+/t16-,19-/m0/s1
• InChIKey: ZRPNGKONAMFGTM-KRCKVYFQSA-N
• XLogP: 5.01
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.26
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23807797) is [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is CO[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1cc(Br)cc(Br)c1O.

What is the InChIKey of [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The InChIKey is ZRPNGKONAMFGTM-KRCKVYFQSA-N. The full InChI is InChI=1S/C20H20Br2N2O6S/c1-29-16(7-8-17(25)24-28)19(14-9-11(21)10-15(22)18(14)26)30-20(27)23-12-3-5-13(31-2)6-4-12/h3-10,16,19,26,28H,1-2H3,(H,23,27)(H,24,25)/b8-7+/t16-,19-/m0/s1.

What are the key properties of [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 576.26 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23807797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).