methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C27H26N2O5S — CID 21227885

About methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 21227885) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 21227885
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOc1ccc2ccc(OCC)c(/C=C3\S/C(=N/c4ccc(C(=O)OC)cc4)N(C)C3=O)c2c1
• InChI: InChI=1S/C27H26N2O5S/c1-5-33-20-13-9-17-10-14-23(34-6-2)22(21(17)15-20)16-24-25(30)29(3)27(35-24)28-19-11-7-18(8-12-19)26(31)32-4/h7-16H,5-6H2,1-4H3/b24-16-,28-27+
• InChIKey: DAQRPPRQPHORQS-USPLRNBBSA-N
• XLogP: 5.66
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
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 methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 21227885) is methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1ccc2ccc(OCC)c(/C=C3\S/C(=N/c4ccc(C(=O)OC)cc4)N(C)C3=O)c2c1.

What is the InChIKey of methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is DAQRPPRQPHORQS-USPLRNBBSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-5-33-20-13-9-17-10-14-23(34-6-2)22(21(17)15-20)16-24-25(30)29(3)27(35-24)28-19-11-7-18(8-12-19)26(31)32-4/h7-16H,5-6H2,1-4H3/b24-16-,28-27+.

What are the key properties of methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 490.58 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 21227885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).