5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H15ClN2O5S2 — CID 3558513

About 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3558513) has the molecular formula C23H15ClN2O5S2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3558513
• Molecular Formula: C23H15ClN2O5S2
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.01
• IUPAC Name: 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC(=S)N1c1cccc(O)c1
• InChI: InChI=1S/C23H15ClN2O5S2/c24-19-7-2-1-4-14(19)13-31-20-9-8-17(26(29)30)10-15(20)11-21-22(28)25(23(32)33-21)16-5-3-6-18(27)12-16/h1-12,27H,13H2
• InChIKey: RDJZXDNAJPMCSL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3558513) is 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC(=S)N1c1cccc(O)c1.

What is the InChIKey of 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RDJZXDNAJPMCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5S2/c24-19-7-2-1-4-14(19)13-31-20-9-8-17(26(29)30)10-15(20)11-21-22(28)25(23(32)33-21)16-5-3-6-18(27)12-16/h1-12,27H,13H2.

What are the key properties of 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.97 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3558513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).