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

C22H15ClN2O5S2 — CID 3758578

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

5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3758578) has the molecular formula C22H15ClN2O5S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3758578
• Molecular Formula: C22H15ClN2O5S2
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.01
• IUPAC Name: 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC(=S)N1Cc1ccco1
• InChI: InChI=1S/C22H15ClN2O5S2/c23-18-6-2-1-4-14(18)13-30-19-8-7-16(25(27)28)10-15(19)11-20-21(26)24(22(31)32-20)12-17-5-3-9-29-17/h1-11H,12-13H2
• InChIKey: FRZFVGNRSSREOG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 85.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
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-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3758578) is 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC(=S)N1Cc1ccco1.

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

The InChIKey is FRZFVGNRSSREOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O5S2/c23-18-6-2-1-4-14(18)13-30-19-8-7-16(25(27)28)10-15(19)11-20-21(26)24(22(31)32-20)12-17-5-3-9-29-17/h1-11H,12-13H2.

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

5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 486.96 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 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-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3758578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).