2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C25H19ClN4O6S2 — CID 126202064

About 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126202064) has the molecular formula C25H19ClN4O6S2 and a molecular weight of 571.04 g/mol. Its IUPAC name is 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 126202064
• Molecular Formula: C25H19ClN4O6S2
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.04
• IUPAC Name: 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C25H19ClN4O6S2/c1-3-35-20-11-15(5-8-19(20)36-22-9-6-16(13-27-22)30(33)34)12-21-24(32)29(25(37)38-21)28-23(31)17-7-4-14(2)10-18(17)26/h4-13H,3H2,1-2H3,(H,28,31)/b21-12-
• InChIKey: LONLLXLNYRPEJS-MTJSOVHGSA-N
• XLogP: 5.69
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126202064) is 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The InChIKey is LONLLXLNYRPEJS-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H19ClN4O6S2/c1-3-35-20-11-15(5-8-19(20)36-22-9-6-16(13-27-22)30(33)34)12-21-24(32)29(25(37)38-21)28-23(31)17-7-4-14(2)10-18(17)26/h4-13H,3H2,1-2H3,(H,28,31)/b21-12-.

What are the key properties of 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 571.04 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126202064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).