(2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C25H19N3O4S2 — CID 27748673

About (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 27748673) has the molecular formula C25H19N3O4S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
• PubChem CID: 27748673
• Molecular Formula: C25H19N3O4S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.08
• IUPAC Name: (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
• SMILES: Cc1cc(CSc2ncccc2C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)no1
• InChI: InChI=1S/C25H19N3O4S2/c1-16-13-17(27-32-16)15-33-24-18(7-6-12-26-24)25(30)31-14-23(29)28-19-8-2-4-10-21(19)34-22-11-5-3-9-20(22)28/h2-13H,14-15H2,1H3
• InChIKey: UNPMCMSJLHYFEP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 85.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 27748673) is (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1cc(CSc2ncccc2C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)no1.

What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The InChIKey is UNPMCMSJLHYFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S2/c1-16-13-17(27-32-16)15-33-24-18(7-6-12-26-24)25(30)31-14-23(29)28-19-8-2-4-10-21(19)34-22-11-5-3-9-20(22)28/h2-13H,14-15H2,1H3.

What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

(2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 27748673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).