(5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H15ClN2O5S2 — CID 92898566

About (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92898566) has the molecular formula C22H15ClN2O5S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92898566
• Molecular Formula: C22H15ClN2O5S2
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.01
• IUPAC Name: (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C22H15ClN2O5S2/c23-15-6-9-19(18(10-15)25(27)28)29-13-17-8-7-16(30-17)11-20-21(26)24(22(31)32-20)12-14-4-2-1-3-5-14/h1-11H,12-13H2/b20-11-
• InChIKey: MQDNIMMSWORRPR-JAIQZWGSSA-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 (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92898566) is (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1.

What is the InChIKey of (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MQDNIMMSWORRPR-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H15ClN2O5S2/c23-15-6-9-19(18(10-15)25(27)28)29-13-17-8-7-16(30-17)11-20-21(26)24(22(31)32-20)12-14-4-2-1-3-5-14/h1-11H,12-13H2/b20-11-.

What are the key properties of (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-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 (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92898566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).