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

C27H28N2O9S2 — CID 88861644

IUPAC4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid
SMILESCOc1cc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O
InChIInChI=1S/C27H28N2O9S2/c1-35-22-14-18(4-9-21(22)26(31)32)37-23-15-28-27(39-23)29-25(30)24(38-17-10-12-36-13-11-17)16-2-5-19(6-3-16)40(33,34)20-7-8-20/h2-6,9,14-15,17,20,24H,7-8,10-13H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyXPJLZCPYRYBPQG-UHFFFAOYSA-N
MW588.66 g/mol
LogP4.45
Rot. Bonds11

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

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid (PubChem CID 88861644) has the molecular formula C27H28N2O9S2 and a molecular weight of 588.66 g/mol. Its IUPAC name is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid
PubChem CID88861644
Molecular FormulaC27H28N2O9S2
Molecular Weight588.66 g/mol
Exact Mass588.12
IUPAC Name4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid
SMILESCOc1cc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O
InChIInChI=1S/C27H28N2O9S2/c1-35-22-14-18(4-9-21(22)26(31)32)37-23-15-28-27(39-23)29-25(30)24(38-17-10-12-36-13-11-17)16-2-5-19(6-3-16)40(33,34)20-7-8-20/h2-6,9,14-15,17,20,24H,7-8,10-13H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyXPJLZCPYRYBPQG-UHFFFAOYSA-N
XLogP4.45
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid?
The IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid (CID 88861644) is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid is COc1cc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O.
What is the InChIKey of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid?
The InChIKey is XPJLZCPYRYBPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O9S2/c1-35-22-14-18(4-9-21(22)26(31)32)37-23-15-28-27(39-23)29-25(30)24(38-17-10-12-36-13-11-17)16-2-5-19(6-3-16)40(33,34)20-7-8-20/h2-6,9,14-15,17,20,24H,7-8,10-13H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid?
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid has a molecular weight of 588.66 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methoxybenzoic acid is sourced from PubChem (CID 88861644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).