[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C20H21IN2O5S — CID 23749803

IUPAC[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@@H](C)/C=C/C(=O)NO)cc1
InChIInChI=1S/C20H21IN2O5S/c1-12(3-10-18(25)23-27)19(16-11-13(21)4-9-17(16)24)28-20(26)22-14-5-7-15(29-2)8-6-14/h3-12,19,24,27H,1-2H3,(H,22,26)(H,23,25)/b10-3+/t12-,19-/m0/s1
InChIKeyNHODDIWDBNJNKR-ZVAPUPAPSA-N
MW528.37 g/mol
LogP4.71
Rot. Bonds7

About [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23749803) has the molecular formula C20H21IN2O5S and a molecular weight of 528.37 g/mol. Its IUPAC name is [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23749803
Molecular FormulaC20H21IN2O5S
Molecular Weight528.37 g/mol
Exact Mass528.02
IUPAC Name[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@@H](C)/C=C/C(=O)NO)cc1
InChIInChI=1S/C20H21IN2O5S/c1-12(3-10-18(25)23-27)19(16-11-13(21)4-9-17(16)24)28-20(26)22-14-5-7-15(29-2)8-6-14/h3-12,19,24,27H,1-2H3,(H,22,26)(H,23,25)/b10-3+/t12-,19-/m0/s1
InChIKeyNHODDIWDBNJNKR-ZVAPUPAPSA-N
XLogP4.71
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23749803) is [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@@H](C)/C=C/C(=O)NO)cc1.
What is the InChIKey of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is NHODDIWDBNJNKR-ZVAPUPAPSA-N. The full InChI is InChI=1S/C20H21IN2O5S/c1-12(3-10-18(25)23-27)19(16-11-13(21)4-9-17(16)24)28-20(26)22-14-5-7-15(29-2)8-6-14/h3-12,19,24,27H,1-2H3,(H,22,26)(H,23,25)/b10-3+/t12-,19-/m0/s1.
What are the key properties of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 528.37 g/mol, XLogP of 4.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23749803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).