2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C28H39N3O7P2S4 — CID 157207650

About 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 157207650) has the molecular formula C28H39N3O7P2S4 and a molecular weight of 719.85 g/mol. Its IUPAC name is 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 157207650
• Molecular Formula: C28H39N3O7P2S4
• Molecular Weight: 719.85 g/mol
• Exact Mass: 719.11
• IUPAC Name: 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(=O)NNC(=O)C1(C)COC(C)(C)N1C(=O)OC(C)(C)C.COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1
• InChI: InChI=1S/C14H25N3O5.C14H14O2P2S4/c1-9(18)15-16-10(19)14(7)8-21-13(5,6)17(14)11(20)22-12(2,3)4;1-15-11-3-7-13(8-4-11)17(19)21-18(20,22-17)14-9-5-12(16-2)6-10-14/h8H2,1-7H3,(H,15,18)(H,16,19);3-10H,1-2H3
• InChIKey: ARNMBAXCXYVOJT-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.85
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 157207650) is 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)NNC(=O)C1(C)COC(C)(C)N1C(=O)OC(C)(C)C.COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1.

What is the InChIKey of 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is ARNMBAXCXYVOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5.C14H14O2P2S4/c1-9(18)15-16-10(19)14(7)8-21-13(5,6)17(14)11(20)22-12(2,3)4;1-15-11-3-7-13(8-4-11)17(19)21-18(20,22-17)14-9-5-12(16-2)6-10-14/h8H2,1-7H3,(H,15,18)(H,16,19);3-10H,1-2H3.

What are the key properties of 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 719.85 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 157207650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).