methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate

C27H27NO5S2 — CID 123915562

About methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate

methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate (PubChem CID 123915562) has the molecular formula C27H27NO5S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate
• PubChem CID: 123915562
• Molecular Formula: C27H27NO5S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.13
• IUPAC Name: methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate
• SMILES: COC(=O)c1cc(-c2ccc(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)ccc1OC
• InChI: InChI=1S/C27H27NO5S2/c1-31-22-5-3-16(12-20(22)26(30)32-2)21-6-4-19(33-21)13-23-25(29)28(27(34)35-23)24-17-8-14-7-15(10-17)11-18(24)9-14/h3-6,12-15,17-18,24H,7-11H2,1-2H3
• InChIKey: HTLDDVDEFPPZEY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 68.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate?

The IUPAC name of methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate (CID 123915562) is methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate.

What is the SMILES notation for methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate?

The canonical SMILES for methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate is COC(=O)c1cc(-c2ccc(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)ccc1OC.

What is the InChIKey of methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate?

The InChIKey is HTLDDVDEFPPZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S2/c1-31-22-5-3-16(12-20(22)26(30)32-2)21-6-4-19(33-21)13-23-25(29)28(27(34)35-23)24-17-8-14-7-15(10-17)11-18(24)9-14/h3-6,12-15,17-18,24H,7-11H2,1-2H3.

What are the key properties of methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate?

methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate has a molecular weight of 509.65 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoate is sourced from PubChem (CID 123915562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).