(5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H27NO4S2 — CID 126168674

About (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126168674) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126168674
• Molecular Formula: C26H27NO4S2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.14
• IUPAC Name: (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc2ccc(OCC)c(C[C@H]3SC(=S)N(Cc4ccc(OC)cc4)C3=O)c2c1
• InChI: InChI=1S/C26H27NO4S2/c1-4-30-20-12-8-18-9-13-23(31-5-2)22(21(18)14-20)15-24-25(28)27(26(32)33-24)16-17-6-10-19(29-3)11-7-17/h6-14,24H,4-5,15-16H2,1-3H3/t24-/m1/s1
• InChIKey: VBSQOGLSRRBWBT-XMMPIXPASA-N
• XLogP: 5.62
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126168674) is (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc2ccc(OCC)c(C[C@H]3SC(=S)N(Cc4ccc(OC)cc4)C3=O)c2c1.

What is the InChIKey of (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VBSQOGLSRRBWBT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-4-30-20-12-8-18-9-13-23(31-5-2)22(21(18)14-20)15-24-25(28)27(26(32)33-24)16-17-6-10-19(29-3)11-7-17/h6-14,24H,4-5,15-16H2,1-3H3/t24-/m1/s1.

What are the key properties of (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 481.64 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126168674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).