ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate

C28H25N3O5S — CID 16633462

About ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate (PubChem CID 16633462) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 16633462
• Molecular Formula: C28H25N3O5S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.15
• IUPAC Name: ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate
• SMILES: [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)N1c1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C28H25N3O5S/c1-3-35-27(34)19-10-14-22(15-11-19)31-26(33)24(37-28(31)29)16-20-6-4-5-7-23(20)36-17-25(32)30-21-12-8-18(2)9-13-21/h4-16,29H,3,17H2,1-2H3,(H,30,32)/b24-16-,29-28-
• InChIKey: LILQMJCTWBACMF-UVTSATJFSA-N
• XLogP: 5.24
• TPSA: 108.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate (CID 16633462) is ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate.

What is the SMILES notation for ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The canonical SMILES for ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate is [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)N1c1ccc(C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The InChIKey is LILQMJCTWBACMF-UVTSATJFSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-3-35-27(34)19-10-14-22(15-11-19)31-26(33)24(37-28(31)29)16-20-6-4-5-7-23(20)36-17-25(32)30-21-12-8-18(2)9-13-21/h4-16,29H,3,17H2,1-2H3,(H,30,32)/b24-16-,29-28-.

What are the key properties of ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate?

ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 515.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 16633462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).