CID 25180079

C16H21N2O3SSe — CID 25180079

IUPAC—
SMILESCC(=O)NC(CS/C([Se])=N/CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21N2O3SSe/c1-12(19)18-14(15(20)21)11-22-16(23)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19)(H,20,21)/b17-16-
InChIKeyRWYLKGMYADXNEF-MSUUIHNZSA-N
MW400.38 g/mol
LogP1.86
Rot. Bonds9

About CID 25180079

CID 25180079 (PubChem CID 25180079) has the molecular formula C16H21N2O3SSe and a molecular weight of 400.38 g/mol.

Molecular Properties

Compound NameCID 25180079
PubChem CID25180079
Molecular FormulaC16H21N2O3SSe
Molecular Weight400.38 g/mol
Exact Mass401.04
IUPAC Name—
SMILESCC(=O)NC(CS/C([Se])=N/CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21N2O3SSe/c1-12(19)18-14(15(20)21)11-22-16(23)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19)(H,20,21)/b17-16-
InChIKeyRWYLKGMYADXNEF-MSUUIHNZSA-N
XLogP1.86
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 25180079?
The IUPAC name of CID 25180079 (CID 25180079) is not available.
What is the SMILES notation for CID 25180079?
The canonical SMILES for CID 25180079 is CC(=O)NC(CS/C([Se])=N/CCCCc1ccccc1)C(=O)O.
What is the InChIKey of CID 25180079?
The InChIKey is RWYLKGMYADXNEF-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H21N2O3SSe/c1-12(19)18-14(15(20)21)11-22-16(23)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19)(H,20,21)/b17-16-.
What are the key properties of CID 25180079?
CID 25180079 has a molecular weight of 400.38 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25180079 is sourced from PubChem (CID 25180079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).