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

C31H25BrN2O4S — CID 3440271

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 3440271) has the molecular formula C31H25BrN2O4S and a molecular weight of 601.52 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 3440271
• Molecular Formula: C31H25BrN2O4S
• Molecular Weight: 601.52 g/mol
• Exact Mass: 600.07
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cc(Br)c(NC(=O)COc2ccc(C=C3SC(=O)N(Cc4ccc5ccccc5c4)C3=O)cc2)cc1C
• InChI: InChI=1S/C31H25BrN2O4S/c1-19-13-26(32)27(14-20(19)2)33-29(35)18-38-25-11-8-21(9-12-25)16-28-30(36)34(31(37)39-28)17-22-7-10-23-5-3-4-6-24(23)15-22/h3-16H,17-18H2,1-2H3,(H,33,35)
• InChIKey: CYJSXCLQMRKOFL-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	7.47
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-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 3440271) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cc(Br)c(NC(=O)COc2ccc(C=C3SC(=O)N(Cc4ccc5ccccc5c4)C3=O)cc2)cc1C.

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

The InChIKey is CYJSXCLQMRKOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN2O4S/c1-19-13-26(32)27(14-20(19)2)33-29(35)18-38-25-11-8-21(9-12-25)16-28-30(36)34(31(37)39-28)17-22-7-10-23-5-3-4-6-24(23)15-22/h3-16H,17-18H2,1-2H3,(H,33,35).

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 601.52 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 3440271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).