methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C28H21NO5S — CID 21376963

About methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 21376963) has the molecular formula C28H21NO5S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 21376963
• Molecular Formula: C28H21NO5S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.11
• IUPAC Name: methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)o2)c1C
• InChI: InChI=1S/C28H21NO5S/c1-17-21(11-6-12-22(17)27(31)33-2)24-14-13-20(34-24)15-25-26(30)29(28(32)35-25)16-19-9-5-8-18-7-3-4-10-23(18)19/h3-15H,16H2,1-2H3/b25-15+
• InChIKey: ZZOSRXQSEDWRLI-MFKUBSTISA-N
• XLogP: 6.43
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 21376963) is methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)o2)c1C.

What is the InChIKey of methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is ZZOSRXQSEDWRLI-MFKUBSTISA-N. The full InChI is InChI=1S/C28H21NO5S/c1-17-21(11-6-12-22(17)27(31)33-2)24-14-13-20(34-24)15-25-26(30)29(28(32)35-25)16-19-9-5-8-18-7-3-4-10-23(18)19/h3-15H,16H2,1-2H3/b25-15+.

What are the key properties of methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 483.55 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 21376963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).