(5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H28FNO3S2 — CID 126168926

About (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126168926) has the molecular formula C25H28FNO3S2 and a molecular weight of 473.64 g/mol. Its IUPAC name is (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126168926
• Molecular Formula: C25H28FNO3S2
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.15
• IUPAC Name: (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C[C@H]2SC(=S)N(CCC3CCCC3)C2=O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C25H28FNO3S2/c1-29-22-14-18(10-11-21(22)30-16-19-8-4-5-9-20(19)26)15-23-24(28)27(25(31)32-23)13-12-17-6-2-3-7-17/h4-5,8-11,14,17,23H,2-3,6-7,12-13,15-16H2,1H3/t23-/m1/s1
• InChIKey: YDQLDRYFMDSZMQ-HSZRJFAPSA-N
• XLogP: 5.76
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126168926) is (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C[C@H]2SC(=S)N(CCC3CCCC3)C2=O)ccc1OCc1ccccc1F.

What is the InChIKey of (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YDQLDRYFMDSZMQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28FNO3S2/c1-29-22-14-18(10-11-21(22)30-16-19-8-4-5-9-20(19)26)15-23-24(28)27(25(31)32-23)13-12-17-6-2-3-7-17/h4-5,8-11,14,17,23H,2-3,6-7,12-13,15-16H2,1H3/t23-/m1/s1.

What are the key properties of (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.64 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126168926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).