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

C22H24ClNO3S2 — CID 126155603

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

(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126155603) has the molecular formula C22H24ClNO3S2 and a molecular weight of 450.03 g/mol. Its IUPAC name is (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126155603
• Molecular Formula: C22H24ClNO3S2
• Molecular Weight: 450.03 g/mol
• Exact Mass: 449.09
• IUPAC Name: (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C[C@H]2SC(=S)N(CC(C)C)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C22H24ClNO3S2/c1-14(2)12-24-21(25)20(29-22(24)28)11-15-8-9-18(19(10-15)26-3)27-13-16-6-4-5-7-17(16)23/h4-10,14,20H,11-13H2,1-3H3/t20-/m1/s1
• InChIKey: BLZQPFNSFIFYAR-HXUWFJFHSA-N
• XLogP: 5.36
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.03
LogP ≤ 5	5.36
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)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126155603) is (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C[C@H]2SC(=S)N(CC(C)C)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is BLZQPFNSFIFYAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24ClNO3S2/c1-14(2)12-24-21(25)20(29-22(24)28)11-15-8-9-18(19(10-15)26-3)27-13-16-6-4-5-7-17(16)23/h4-10,14,20H,11-13H2,1-3H3/t20-/m1/s1.

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

(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.03 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126155603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).