[2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate

C28H27NO4S2 — CID 2866032

About [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate

[2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate (PubChem CID 2866032) has the molecular formula C28H27NO4S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
• PubChem CID: 2866032
• Molecular Formula: C28H27NO4S2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.14
• IUPAC Name: [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
• SMILES: COc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C28H27NO4S2/c1-32-23-12-17(13-24-25(30)29(27(34)35-24)21-5-3-2-4-6-21)7-8-22(23)33-26(31)28-14-18-9-19(15-28)11-20(10-18)16-28/h2-8,12-13,18-20H,9-11,14-16H2,1H3
• InChIKey: RRQLNLXRVXYIAP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate?

The IUPAC name of [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate (CID 2866032) is [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate.

What is the SMILES notation for [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate?

The canonical SMILES for [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate is COc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate?

The InChIKey is RRQLNLXRVXYIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S2/c1-32-23-12-17(13-24-25(30)29(27(34)35-24)21-5-3-2-4-6-21)7-8-22(23)33-26(31)28-14-18-9-19(15-28)11-20(10-18)16-28/h2-8,12-13,18-20H,9-11,14-16H2,1H3.

What are the key properties of [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate?

[2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 2866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).