N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C30H28Cl3N3O4S — CID 126274973

About N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126274973) has the molecular formula C30H28Cl3N3O4S and a molecular weight of 633.00 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126274973
• Molecular Formula: C30H28Cl3N3O4S
• Molecular Weight: 633.00 g/mol
• Exact Mass: 631.09
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C30H28Cl3N3O4S/c1-4-35(5-2)23-11-8-19(26(15-23)40-17-20-7-10-21(31)13-24(20)33)12-27-29(38)36(30(39)41-27)16-28(37)34-25-14-22(32)9-6-18(25)3/h6-15H,4-5,16-17H2,1-3H3,(H,34,37)/b27-12+
• InChIKey: ATKFOFHVKHCSAR-KKMKTNMSSA-N
• XLogP: 8.06
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.00
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126274973) is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c(OCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is ATKFOFHVKHCSAR-KKMKTNMSSA-N. The full InChI is InChI=1S/C30H28Cl3N3O4S/c1-4-35(5-2)23-11-8-19(26(15-23)40-17-20-7-10-21(31)13-24(20)33)12-27-29(38)36(30(39)41-27)16-28(37)34-25-14-22(32)9-6-18(25)3/h6-15H,4-5,16-17H2,1-3H3,(H,34,37)/b27-12+.

What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 633.00 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126274973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).