6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide

C13H19N3O3S2 — CID 126759100

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide
SMILESCSSC/C=N/NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O3S2/c1-20-21-10-8-14-15-11(17)5-3-2-4-9-16-12(18)6-7-13(16)19/h6-8H,2-5,9-10H2,1H3,(H,15,17)/b14-8+
InChIKeyMUKKXZQCFCCPOE-RIYZIHGNSA-N
MW329.45 g/mol
LogP1.59
Rot. Bonds10

About 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide (PubChem CID 126759100) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide
PubChem CID126759100
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide
SMILESCSSC/C=N/NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O3S2/c1-20-21-10-8-14-15-11(17)5-3-2-4-9-16-12(18)6-7-13(16)19/h6-8H,2-5,9-10H2,1H3,(H,15,17)/b14-8+
InChIKeyMUKKXZQCFCCPOE-RIYZIHGNSA-N
XLogP1.59
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide (CID 126759100) is 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide is CSSC/C=N/NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide?
The InChIKey is MUKKXZQCFCCPOE-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-20-21-10-8-14-15-11(17)5-3-2-4-9-16-12(18)6-7-13(16)19/h6-8H,2-5,9-10H2,1H3,(H,15,17)/b14-8+.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide has a molecular weight of 329.45 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-2-(methyldisulfanyl)ethylideneamino]hexanamide is sourced from PubChem (CID 126759100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).