(5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18Cl2FNO3S2 — CID 126152090

About (5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126152090) has the molecular formula C20H18Cl2FNO3S2 and a molecular weight of 474.41 g/mol. Its IUPAC name is (5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126152090
• Molecular Formula: C20H18Cl2FNO3S2
• Molecular Weight: 474.41 g/mol
• Exact Mass: 473.01
• IUPAC Name: (5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)[C@@H](Cc2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)SC1=S
• InChI: InChI=1S/C20H18Cl2FNO3S2/c1-26-6-5-24-19(25)17(29-20(24)28)10-13-8-15(21)18(16(22)9-13)27-11-12-3-2-4-14(23)7-12/h2-4,7-9,17H,5-6,10-11H2,1H3/t17-/m1/s1
• InChIKey: PTIAJUYUDVXIIS-QGZVFWFLSA-N
• XLogP: 5.13
• 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	474.41
LogP ≤ 5	5.13
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-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126152090) is (5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)[C@@H](Cc2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)SC1=S.

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

The InChIKey is PTIAJUYUDVXIIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18Cl2FNO3S2/c1-26-6-5-24-19(25)17(29-20(24)28)10-13-8-15(21)18(16(22)9-13)27-11-12-3-2-4-14(23)7-12/h2-4,7-9,17H,5-6,10-11H2,1H3/t17-/m1/s1.

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

(5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 474.41 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126152090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).