5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid

C26H26N2O8S2 — CID 86669558

About 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid

5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (PubChem CID 86669558) has the molecular formula C26H26N2O8S2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 86669558
• Molecular Formula: C26H26N2O8S2
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.11
• IUPAC Name: 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2cnc(NC(=O)C(O[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1C(=O)O
• InChI: InChI=1S/C26H26N2O8S2/c1-15-2-5-17(12-21(15)25(30)31)35-22-13-27-26(37-22)28-24(29)23(36-18-10-11-34-14-18)16-3-6-19(7-4-16)38(32,33)20-8-9-20/h2-7,12-13,18,20,23H,8-11,14H2,1H3,(H,30,31)(H,27,28,29)/t18-,23?/m1/s1
• InChIKey: OXOLWOGFZIYWHO-FKSKYRLFSA-N
• XLogP: 4.36
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (CID 86669558) is 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2cnc(NC(=O)C(O[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1C(=O)O.

What is the InChIKey of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The InChIKey is OXOLWOGFZIYWHO-FKSKYRLFSA-N. The full InChI is InChI=1S/C26H26N2O8S2/c1-15-2-5-17(12-21(15)25(30)31)35-22-13-27-26(37-22)28-24(29)23(36-18-10-11-34-14-18)16-3-6-19(7-4-16)38(32,33)20-8-9-20/h2-7,12-13,18,20,23H,8-11,14H2,1H3,(H,30,31)(H,27,28,29)/t18-,23?/m1/s1.

What are the key properties of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid has a molecular weight of 558.63 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 86669558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).