3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid

C23H17NO5S2 — CID 123878233

About 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid

3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid (PubChem CID 123878233) has the molecular formula C23H17NO5S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
• PubChem CID: 123878233
• Molecular Formula: C23H17NO5S2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.05
• IUPAC Name: 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
• SMILES: COc1ccc(CN2C(=O)SC(=Cc3cc(-c4cccc(C(=O)O)c4)cs3)C2=O)cc1
• InChI: InChI=1S/C23H17NO5S2/c1-29-18-7-5-14(6-8-18)12-24-21(25)20(31-23(24)28)11-19-10-17(13-30-19)15-3-2-4-16(9-15)22(26)27/h2-11,13H,12H2,1H3,(H,26,27)
• InChIKey: NCALJISKQXBOKE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?

The IUPAC name of 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid (CID 123878233) is 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid.

What is the SMILES notation for 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?

The canonical SMILES for 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid is COc1ccc(CN2C(=O)SC(=Cc3cc(-c4cccc(C(=O)O)c4)cs3)C2=O)cc1.

What is the InChIKey of 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?

The InChIKey is NCALJISKQXBOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S2/c1-29-18-7-5-14(6-8-18)12-24-21(25)20(31-23(24)28)11-19-10-17(13-30-19)15-3-2-4-16(9-15)22(26)27/h2-11,13H,12H2,1H3,(H,26,27).

What are the key properties of 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?

3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid has a molecular weight of 451.53 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid is sourced from PubChem (CID 123878233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).