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

C26H25FN2O8S2 — CID 88861664

IUPAC5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1F
InChIInChI=1S/C26H25FN2O8S2/c27-21-8-3-17(13-20(21)25(31)32)36-22-14-28-26(38-22)29-24(30)23(37-16-9-11-35-12-10-16)15-1-4-18(5-2-15)39(33,34)19-6-7-19/h1-5,8,13-14,16,19,23H,6-7,9-12H2,(H,31,32)(H,28,29,30)
InChIKeyXDQOODGVZHBLOQ-UHFFFAOYSA-N
MW576.62 g/mol
LogP4.58
Rot. Bonds10

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

5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid (PubChem CID 88861664) has the molecular formula C26H25FN2O8S2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid
PubChem CID88861664
Molecular FormulaC26H25FN2O8S2
Molecular Weight576.62 g/mol
Exact Mass576.10
IUPAC Name5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1F
InChIInChI=1S/C26H25FN2O8S2/c27-21-8-3-17(13-20(21)25(31)32)36-22-14-28-26(38-22)29-24(30)23(37-16-9-11-35-12-10-16)15-1-4-18(5-2-15)39(33,34)19-6-7-19/h1-5,8,13-14,16,19,23H,6-7,9-12H2,(H,31,32)(H,28,29,30)
InChIKeyXDQOODGVZHBLOQ-UHFFFAOYSA-N
XLogP4.58
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid?
The IUPAC name of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid (CID 88861664) is 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid is O=C(O)c1cc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1F.
What is the InChIKey of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid?
The InChIKey is XDQOODGVZHBLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O8S2/c27-21-8-3-17(13-20(21)25(31)32)36-22-14-28-26(38-22)29-24(30)23(37-16-9-11-35-12-10-16)15-1-4-18(5-2-15)39(33,34)19-6-7-19/h1-5,8,13-14,16,19,23H,6-7,9-12H2,(H,31,32)(H,28,29,30).
What are the key properties of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid?
5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid has a molecular weight of 576.62 g/mol, XLogP of 4.58, 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-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid is sourced from PubChem (CID 88861664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).