N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C30H24N2O4S — CID 124666572

About N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 124666572) has the molecular formula C30H24N2O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 124666572
• Molecular Formula: C30H24N2O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.15
• IUPAC Name: N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)cc2)c1
• InChI: InChI=1S/C30H24N2O4S/c1-20-6-4-10-24(16-20)31-28(33)19-36-25-14-12-21(13-15-25)17-27-29(34)32(30(35)37-27)18-23-9-5-8-22-7-2-3-11-26(22)23/h2-17H,18-19H2,1H3,(H,31,33)/b27-17+
• InChIKey: SRNRWZGXZDVRPW-WPWMEQJKSA-N
• XLogP: 6.40
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 124666572) is N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)cc2)c1.

What is the InChIKey of N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is SRNRWZGXZDVRPW-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H24N2O4S/c1-20-6-4-10-24(16-20)31-28(33)19-36-25-14-12-21(13-15-25)17-27-29(34)32(30(35)37-27)18-23-9-5-8-22-7-2-3-11-26(22)23/h2-17H,18-19H2,1H3,(H,31,33)/b27-17+.

What are the key properties of N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 508.60 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 124666572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).