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

C26H26N2O8S2 — CID 56591841

IUPAC3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-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)C4CC4)cc3)s2)c1
InChIInChI=1S/C26H26N2O8S2/c29-24(28-26-27-15-22(37-26)35-19-3-1-2-17(14-19)25(30)31)23(36-18-10-12-34-13-11-18)16-4-6-20(7-5-16)38(32,33)21-8-9-21/h1-7,14-15,18,21,23H,8-13H2,(H,30,31)(H,27,28,29)
InChIKeyLLUUBGDHWCFYLV-UHFFFAOYSA-N
MW558.63 g/mol
LogP4.45
Rot. Bonds10

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

3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 56591841) has the molecular formula C26H26N2O8S2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID56591841
Molecular FormulaC26H26N2O8S2
Molecular Weight558.63 g/mol
Exact Mass558.11
IUPAC Name3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-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)C4CC4)cc3)s2)c1
InChIInChI=1S/C26H26N2O8S2/c29-24(28-26-27-15-22(37-26)35-19-3-1-2-17(14-19)25(30)31)23(36-18-10-12-34-13-11-18)16-4-6-20(7-5-16)38(32,33)21-8-9-21/h1-7,14-15,18,21,23H,8-13H2,(H,30,31)(H,27,28,29)
InChIKeyLLUUBGDHWCFYLV-UHFFFAOYSA-N
XLogP4.45
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 54.45
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-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 56591841) is 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-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)C4CC4)cc3)s2)c1.
What is the InChIKey of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is LLUUBGDHWCFYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O8S2/c29-24(28-26-27-15-22(37-26)35-19-3-1-2-17(14-19)25(30)31)23(36-18-10-12-34-13-11-18)16-4-6-20(7-5-16)38(32,33)21-8-9-21/h1-7,14-15,18,21,23H,8-13H2,(H,30,31)(H,27,28,29).
What are the key properties of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 558.63 g/mol, XLogP of 4.45, 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-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 56591841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).