3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid

C28H30N2O8S2 — CID 88861707

IUPAC3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CCCC4)cc3)s2)c1
InChIInChI=1S/C28H30N2O8S2/c31-26(30-28-29-17-24(39-28)37-21-5-3-4-19(16-21)27(32)33)25(38-20-12-14-36-15-13-20)18-8-10-23(11-9-18)40(34,35)22-6-1-2-7-22/h3-5,8-11,16-17,20,22,25H,1-2,6-7,12-15H2,(H,32,33)(H,29,30,31)
InChIKeyIJBAMLGZRHYSLD-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.23
Rot. Bonds10

About 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid

3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 88861707) has the molecular formula C28H30N2O8S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID88861707
Molecular FormulaC28H30N2O8S2
Molecular Weight586.69 g/mol
Exact Mass586.14
IUPAC Name3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CCCC4)cc3)s2)c1
InChIInChI=1S/C28H30N2O8S2/c31-26(30-28-29-17-24(39-28)37-21-5-3-4-19(16-21)27(32)33)25(38-20-12-14-36-15-13-20)18-8-10-23(11-9-18)40(34,35)22-6-1-2-7-22/h3-5,8-11,16-17,20,22,25H,1-2,6-7,12-15H2,(H,32,33)(H,29,30,31)
InChIKeyIJBAMLGZRHYSLD-UHFFFAOYSA-N
XLogP5.23
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 88861707) is 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is O=C(O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CCCC4)cc3)s2)c1.
What is the InChIKey of 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is IJBAMLGZRHYSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8S2/c31-26(30-28-29-17-24(39-28)37-21-5-3-4-19(16-21)27(32)33)25(38-20-12-14-36-15-13-20)18-8-10-23(11-9-18)40(34,35)22-6-1-2-7-22/h3-5,8-11,16-17,20,22,25H,1-2,6-7,12-15H2,(H,32,33)(H,29,30,31).
What are the key properties of 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 586.69 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 88861707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).