(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H23ClN2O3S2 — CID 126151568

About (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126151568) has the molecular formula C25H23ClN2O3S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126151568
• Molecular Formula: C25H23ClN2O3S2
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.08
• IUPAC Name: (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C[C@@H]2SC(=S)N(Cc3cccnc3)C2=O)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C25H23ClN2O3S2/c1-2-30-22-12-17(8-9-21(22)31-16-18-5-3-7-20(26)11-18)13-23-24(29)28(25(32)33-23)15-19-6-4-10-27-14-19/h3-12,14,23H,2,13,15-16H2,1H3/t23-/m0/s1
• InChIKey: NUBUQLPRBNLBQA-QHCPKHFHSA-N
• XLogP: 5.68
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	5.68
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 (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126151568) is (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C[C@@H]2SC(=S)N(Cc3cccnc3)C2=O)ccc1OCc1cccc(Cl)c1.

What is the InChIKey of (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NUBUQLPRBNLBQA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClN2O3S2/c1-2-30-22-12-17(8-9-21(22)31-16-18-5-3-7-20(26)11-18)13-23-24(29)28(25(32)33-23)15-19-6-4-10-27-14-19/h3-12,14,23H,2,13,15-16H2,1H3/t23-/m0/s1.

What are the key properties of (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 499.06 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126151568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).