(4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H29N4O5PS — CID 20545038

About (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 20545038) has the molecular formula C36H29N4O5PS and a molecular weight of 660.69 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 20545038
• Molecular Formula: C36H29N4O5PS
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.16
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: O=C(OCc1ccc([N+](=O)[O-])cc1)C(N1C(=O)CC1CC(=S)c1ncccn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H29N4O5PS/c41-33-24-28(23-32(47)34-37-21-10-22-38-34)39(33)35(36(42)45-25-26-17-19-27(20-18-26)40(43)44)46(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-22,28H,23-25H2
• InChIKey: OOHVDKGFBBUYGX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 115.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 20545038) is (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is O=C(OCc1ccc([N+](=O)[O-])cc1)C(N1C(=O)CC1CC(=S)c1ncccn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is OOHVDKGFBBUYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N4O5PS/c41-33-24-28(23-32(47)34-37-21-10-22-38-34)39(33)35(36(42)45-25-26-17-19-27(20-18-26)40(43)44)46(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-22,28H,23-25H2.

What are the key properties of (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 660.69 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 20545038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).