2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C24H23NO8S — CID 135401472

About 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 135401472) has the molecular formula C24H23NO8S and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 135401472
• Molecular Formula: C24H23NO8S
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.11
• IUPAC Name: 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C24H23NO8S/c1-4-32-24(29)21-22(28)19(34-23(21)25-15-6-8-16(30-2)9-7-15)12-14-5-10-17(18(11-14)31-3)33-13-20(26)27/h5-12,28H,4,13H2,1-3H3,(H,26,27)/b19-12-,25-23-
• InChIKey: UTGGMWRXQVKBCW-XYFUTXSQSA-N
• XLogP: 4.36
• TPSA: 123.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 135401472) is 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The InChIKey is UTGGMWRXQVKBCW-XYFUTXSQSA-N. The full InChI is InChI=1S/C24H23NO8S/c1-4-32-24(29)21-22(28)19(34-23(21)25-15-6-8-16(30-2)9-7-15)12-14-5-10-17(18(11-14)31-3)33-13-20(26)27/h5-12,28H,4,13H2,1-3H3,(H,26,27)/b19-12-,25-23-.

What are the key properties of 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 485.51 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 135401472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).