2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide

C15H14N4O3S — CID 6871729

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccncc1
InChIInChI=1S/C15H14N4O3S/c20-15(18-17-9-12-5-7-16-8-6-12)11-23-10-13-1-3-14(4-2-13)19(21)22/h1-9H,10-11H2,(H,18,20)/b17-9+
InChIKeyORJFZPXOPQLCGI-RQZCQDPDSA-N
MW330.37 g/mol
LogP2.37
Rot. Bonds7

About 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide

2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide (PubChem CID 6871729) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
PubChem CID6871729
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccncc1
InChIInChI=1S/C15H14N4O3S/c20-15(18-17-9-12-5-7-16-8-6-12)11-23-10-13-1-3-14(4-2-13)19(21)22/h1-9H,10-11H2,(H,18,20)/b17-9+
InChIKeyORJFZPXOPQLCGI-RQZCQDPDSA-N
XLogP2.37
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide (CID 6871729) is 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccncc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The InChIKey is ORJFZPXOPQLCGI-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-15(18-17-9-12-5-7-16-8-6-12)11-23-10-13-1-3-14(4-2-13)19(21)22/h1-9H,10-11H2,(H,18,20)/b17-9+.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide has a molecular weight of 330.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide is sourced from PubChem (CID 6871729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).