5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C40H31NO3S — CID 15870033

About 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 15870033) has the molecular formula C40H31NO3S and a molecular weight of 605.76 g/mol. Its IUPAC name is 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione
• PubChem CID: 15870033
• Molecular Formula: C40H31NO3S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.20
• IUPAC Name: 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(Cc2ccc(OCc3ccccc3)c3ccccc23)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H31NO3S/c42-38-37(27-30-25-26-36(35-24-14-13-23-34(30)35)44-28-29-15-5-1-6-16-29)45-39(43)41(38)40(31-17-7-2-8-18-31,32-19-9-3-10-20-32)33-21-11-4-12-22-33/h1-26,37H,27-28H2
• InChIKey: HPFWSNHLDQCTQA-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 15870033) is 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione is O=C1SC(Cc2ccc(OCc3ccccc3)c3ccccc23)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione?

The InChIKey is HPFWSNHLDQCTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31NO3S/c42-38-37(27-30-25-26-36(35-24-14-13-23-34(30)35)44-28-29-15-5-1-6-16-29)45-39(43)41(38)40(31-17-7-2-8-18-31,32-19-9-3-10-20-32)33-21-11-4-12-22-33/h1-26,37H,27-28H2.

What are the key properties of 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione?

5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 605.76 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-phenylmethoxynaphthalen-1-yl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15870033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).