2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

C26H22N2O7S — CID 16734024

About 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 16734024) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
• PubChem CID: 16734024
• Molecular Formula: C26H22N2O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
• SMILES: COc1ccc(-c2cc(OCC(=O)O)c(C)cc2OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
• InChI: InChI=1S/C26H22N2O7S/c1-16-11-24(21(12-23(16)35-14-26(29)30)17-5-9-20(33-2)10-6-17)34-13-25-27-22(15-36-25)18-3-7-19(8-4-18)28(31)32/h3-12,15H,13-14H2,1-2H3,(H,29,30)
• InChIKey: HMVVNTDJNRSPII-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?

The IUPAC name of 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 16734024) is 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is COc1ccc(-c2cc(OCC(=O)O)c(C)cc2OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.

What is the InChIKey of 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?

The InChIKey is HMVVNTDJNRSPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-16-11-24(21(12-23(16)35-14-26(29)30)17-5-9-20(33-2)10-6-17)34-13-25-27-22(15-36-25)18-3-7-19(8-4-18)28(31)32/h3-12,15H,13-14H2,1-2H3,(H,29,30).

What are the key properties of 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?

2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 506.54 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-methoxyphenyl)-2-methyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 16734024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).