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

C28H29NO6S2 — CID 123701451

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

methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2,3-dimethoxybenzoate (PubChem CID 123701451) has the molecular formula C28H29NO6S2 and a molecular weight of 539.68 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]-2,3-dimethoxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2,3-dimethoxybenzoate
• PubChem CID: 123701451
• Molecular Formula: C28H29NO6S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.14
• IUPAC Name: methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2,3-dimethoxybenzoate
• SMILES: COC(=O)c1cc(-c2ccc(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)cc(OC)c1OC
• InChI: InChI=1S/C28H29NO6S2/c1-32-22-12-16(11-20(25(22)33-2)27(31)34-3)21-5-4-19(35-21)13-23-26(30)29(28(36)37-23)24-17-7-14-6-15(9-17)10-18(24)8-14/h4-5,11-15,17-18,24H,6-10H2,1-3H3
• InChIKey: GIEGKWZQPKTVBD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 78.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-2,3-dimethoxybenzoate?

The IUPAC name of methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2,3-dimethoxybenzoate (CID 123701451) is methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2,3-dimethoxybenzoate.

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]-2,3-dimethoxybenzoate?

The canonical SMILES for methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2,3-dimethoxybenzoate is COC(=O)c1cc(-c2ccc(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)cc(OC)c1OC.

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

The InChIKey is GIEGKWZQPKTVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6S2/c1-32-22-12-16(11-20(25(22)33-2)27(31)34-3)21-5-4-19(35-21)13-23-26(30)29(28(36)37-23)24-17-7-14-6-15(9-17)10-18(24)8-14/h4-5,11-15,17-18,24H,6-10H2,1-3H3.

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]-2,3-dimethoxybenzoate?

methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2,3-dimethoxybenzoate has a molecular weight of 539.68 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2,3-dimethoxybenzoate is sourced from PubChem (CID 123701451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).