5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid

C24H25NO5S — CID 18707195

About 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid

5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid (PubChem CID 18707195) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid.

Molecular Properties

• Compound Name: 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid
• PubChem CID: 18707195
• Molecular Formula: C24H25NO5S
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.15
• IUPAC Name: 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid
• SMILES: C=C(C)Cc1cc(-c2csc(-c3ccc(OCC)c(OCC)c3)n2)cc(C(=O)O)c1O
• InChI: InChI=1S/C24H25NO5S/c1-5-29-20-8-7-15(12-21(20)30-6-2)23-25-19(13-31-23)16-10-17(9-14(3)4)22(26)18(11-16)24(27)28/h7-8,10-13,26H,3,5-6,9H2,1-2,4H3,(H,27,28)
• InChIKey: PABWGWIVIPWQLY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid?

The IUPAC name of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid (CID 18707195) is 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid.

What is the SMILES notation for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid?

The canonical SMILES for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid is C=C(C)Cc1cc(-c2csc(-c3ccc(OCC)c(OCC)c3)n2)cc(C(=O)O)c1O.

What is the InChIKey of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid?

The InChIKey is PABWGWIVIPWQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-5-29-20-8-7-15(12-21(20)30-6-2)23-25-19(13-31-23)16-10-17(9-14(3)4)22(26)18(11-16)24(27)28/h7-8,10-13,26H,3,5-6,9H2,1-2,4H3,(H,27,28).

What are the key properties of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid?

5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid has a molecular weight of 439.53 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid is sourced from PubChem (CID 18707195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).