N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

C27H25N3O7S2 — CID 4654293

About N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (PubChem CID 4654293) has the molecular formula C27H25N3O7S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
• PubChem CID: 4654293
• Molecular Formula: C27H25N3O7S2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.11
• IUPAC Name: N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
• SMILES: CCOc1ccc(OC)cc1C=C1SC(=O)N(CCN2C(=O)SC(=Cc3ccc(NC(C)=O)cc3)C2=O)C1=O
• InChI: InChI=1S/C27H25N3O7S2/c1-4-37-21-10-9-20(36-3)14-18(21)15-23-25(33)30(27(35)39-23)12-11-29-24(32)22(38-26(29)34)13-17-5-7-19(8-6-17)28-16(2)31/h5-10,13-15H,4,11-12H2,1-3H3,(H,28,31)
• InChIKey: NIPZIGYBNAGDCU-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (CID 4654293) is N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is CCOc1ccc(OC)cc1C=C1SC(=O)N(CCN2C(=O)SC(=Cc3ccc(NC(C)=O)cc3)C2=O)C1=O.

What is the InChIKey of N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?

The InChIKey is NIPZIGYBNAGDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S2/c1-4-37-21-10-9-20(36-3)14-18(21)15-23-25(33)30(27(35)39-23)12-11-29-24(32)22(38-26(29)34)13-17-5-7-19(8-6-17)28-16(2)31/h5-10,13-15H,4,11-12H2,1-3H3,(H,28,31).

What are the key properties of N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?

N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide has a molecular weight of 567.65 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[2-[5-[(2-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 4654293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).