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

C36H29N4O5PS — CID 20545051

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

(4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 20545051) 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-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 20545051
• Molecular Formula: C36H29N4O5PS
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.16
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: O=C(OCc1ccc([N+](=O)[O-])cc1)C(N1C(=O)CC1CC(=S)c1ccncn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H29N4O5PS/c41-34-23-28(22-33(47)32-20-21-37-25-38-32)39(34)35(36(42)45-24-26-16-18-27(19-17-26)40(43)44)46(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-21,25,28H,22-24H2
• InChIKey: LCGYQSRUZMDXRA-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-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 20545051) is (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-4-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-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is O=C(OCc1ccc([N+](=O)[O-])cc1)C(N1C(=O)CC1CC(=S)c1ccncn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

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

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

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

(4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-4-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-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 20545051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).