[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate

C29H28BrNO5S — CID 126159253

About [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate

[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate (PubChem CID 126159253) has the molecular formula C29H28BrNO5S and a molecular weight of 582.52 g/mol. Its IUPAC name is [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate
• PubChem CID: 126159253
• Molecular Formula: C29H28BrNO5S
• Molecular Weight: 582.52 g/mol
• Exact Mass: 581.09
• IUPAC Name: [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate
• SMILES: COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C29H28BrNO5S/c1-35-24-11-17(12-25-26(32)31(28(34)37-25)16-18-3-2-4-22(30)10-18)5-6-23(24)36-27(33)29-13-19-7-20(14-29)9-21(8-19)15-29/h2-6,10-12,19-21H,7-9,13-16H2,1H3/b25-12-
• InChIKey: KLTHMSCEOPGISU-ROTLSHHCSA-N
• XLogP: 6.82
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	6.82
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate?

The IUPAC name of [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate (CID 126159253) is [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate.

What is the SMILES notation for [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate?

The canonical SMILES for [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate is COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate?

The InChIKey is KLTHMSCEOPGISU-ROTLSHHCSA-N. The full InChI is InChI=1S/C29H28BrNO5S/c1-35-24-11-17(12-25-26(32)31(28(34)37-25)16-18-3-2-4-22(30)10-18)5-6-23(24)36-27(33)29-13-19-7-20(14-29)9-21(8-19)15-29/h2-6,10-12,19-21H,7-9,13-16H2,1H3/b25-12-.

What are the key properties of [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate?

[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate has a molecular weight of 582.52 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate is sourced from PubChem (CID 126159253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).