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

C27H27NO6S2 — CID 123614937

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

2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid (PubChem CID 123614937) has the molecular formula C27H27NO6S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid
• PubChem CID: 123614937
• Molecular Formula: C27H27NO6S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.13
• IUPAC Name: 2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid
• SMILES: COc1cc(OCC(=O)O)cc(-c2ccc(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
• InChI: InChI=1S/C27H27NO6S2/c1-32-20-9-16(10-21(11-20)33-13-24(29)30)22-3-2-19(34-22)12-23-26(31)28(27(35)36-23)25-17-5-14-4-15(7-17)8-18(25)6-14/h2-3,9-12,14-15,17-18,25H,4-8,13H2,1H3,(H,29,30)
• InChIKey: SZTKRGBBUUBPKK-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
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 2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid (CID 123614937) is 2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid is COc1cc(OCC(=O)O)cc(-c2ccc(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1.

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

The InChIKey is SZTKRGBBUUBPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S2/c1-32-20-9-16(10-21(11-20)33-13-24(29)30)22-3-2-19(34-22)12-23-26(31)28(27(35)36-23)25-17-5-14-4-15(7-17)8-18(25)6-14/h2-3,9-12,14-15,17-18,25H,4-8,13H2,1H3,(H,29,30).

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

2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid has a molecular weight of 525.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]acetic acid is sourced from PubChem (CID 123614937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).