2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C26H28N2O7S2 — CID 91473722

About 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 91473722) has the molecular formula C26H28N2O7S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• PubChem CID: 91473722
• Molecular Formula: C26H28N2O7S2
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.13
• IUPAC Name: 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• SMILES: CCN1C(=O)OCC1Cc1ccc(Oc2ccc(CCc3sc(=S)n(CC(=O)O)c3O)cc2OC)cc1
• InChI: InChI=1S/C26H28N2O7S2/c1-3-27-18(15-34-25(27)32)12-16-4-8-19(9-5-16)35-20-10-6-17(13-21(20)33-2)7-11-22-24(31)28(14-23(29)30)26(36)37-22/h4-6,8-10,13,18,31H,3,7,11-12,14-15H2,1-2H3,(H,29,30)
• InChIKey: ASJXIDTZBLIHLT-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 110.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The IUPAC name of 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 91473722) is 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CCN1C(=O)OCC1Cc1ccc(Oc2ccc(CCc3sc(=S)n(CC(=O)O)c3O)cc2OC)cc1.

What is the InChIKey of 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The InChIKey is ASJXIDTZBLIHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S2/c1-3-27-18(15-34-25(27)32)12-16-4-8-19(9-5-16)35-20-10-6-17(13-21(20)33-2)7-11-22-24(31)28(14-23(29)30)26(36)37-22/h4-6,8-10,13,18,31H,3,7,11-12,14-15H2,1-2H3,(H,29,30).

What are the key properties of 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 544.65 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 91473722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).