4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C28H24ClN3O5S2 — CID 126344388

About 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126344388) has the molecular formula C28H24ClN3O5S2 and a molecular weight of 582.10 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126344388
• Molecular Formula: C28H24ClN3O5S2
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.08
• IUPAC Name: 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H24ClN3O5S2/c1-3-36-23-14-18(8-13-22(23)37-16-25(33)30-21-7-5-4-6-17(21)2)15-24-27(35)32(28(38)39-24)31-26(34)19-9-11-20(29)12-10-19/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34)/b24-15-
• InChIKey: GPZXHVNPBNTYOA-IWIPYMOSSA-N
• XLogP: 5.61
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126344388) is 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is GPZXHVNPBNTYOA-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H24ClN3O5S2/c1-3-36-23-14-18(8-13-22(23)37-16-25(33)30-21-7-5-4-6-17(21)2)15-24-27(35)32(28(38)39-24)31-26(34)19-9-11-20(29)12-10-19/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34)/b24-15-.

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

4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 582.10 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126344388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).