N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide

C46H48Cl2N4O8S2 — CID 5470055

About N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide

N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide (PubChem CID 5470055) has the molecular formula C46H48Cl2N4O8S2 and a molecular weight of 919.95 g/mol. Its IUPAC name is N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide
• PubChem CID: 5470055
• Molecular Formula: C46H48Cl2N4O8S2
• Molecular Weight: 919.95 g/mol
• Exact Mass: 918.23
• IUPAC Name: N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide
• SMILES: COc1ccc(/C=C2/SC(c3ccc(Cl)cc3)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)/C(=C\c4ccc(OC)c(OC)c4)SC3c3ccc(Cl)cc3)C2=O)cc1OC
• InChI: InChI=1S/C46H48Cl2N4O8S2/c1-57-35-23-13-29(25-37(35)59-3)27-39-43(55)51(45(61-39)31-15-19-33(47)20-16-31)49-41(53)11-9-7-5-6-8-10-12-42(54)50-52-44(56)40(62-46(52)32-17-21-34(48)22-18-32)28-30-14-24-36(58-2)38(26-30)60-4/h13-28,45-46H,5-12H2,1-4H3,(H,49,53)(H,50,54)/b39-27+,40-28+
• InChIKey: XCQQBOCAJBMGPS-SDOZPZOWSA-N
• XLogP: 10.14
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.95
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide?

The IUPAC name of N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide (CID 5470055) is N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide.

What is the SMILES notation for N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide?

The canonical SMILES for N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide is COc1ccc(/C=C2/SC(c3ccc(Cl)cc3)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)/C(=C\c4ccc(OC)c(OC)c4)SC3c3ccc(Cl)cc3)C2=O)cc1OC.

What is the InChIKey of N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide?

The InChIKey is XCQQBOCAJBMGPS-SDOZPZOWSA-N. The full InChI is InChI=1S/C46H48Cl2N4O8S2/c1-57-35-23-13-29(25-37(35)59-3)27-39-43(55)51(45(61-39)31-15-19-33(47)20-16-31)49-41(53)11-9-7-5-6-8-10-12-42(54)50-52-44(56)40(62-46(52)32-17-21-34(48)22-18-32)28-30-14-24-36(58-2)38(26-30)60-4/h13-28,45-46H,5-12H2,1-4H3,(H,49,53)(H,50,54)/b39-27+,40-28+.

What are the key properties of N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide?

N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide has a molecular weight of 919.95 g/mol, XLogP of 10.14, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(5E)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide is sourced from PubChem (CID 5470055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).