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

C27H28N2O8S2 — CID 88861634

IUPAC5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1C(=O)O
InChIInChI=1S/C27H28N2O8S2/c1-16-2-5-19(14-22(16)26(31)32)36-23-15-28-27(38-23)29-25(30)24(37-18-10-12-35-13-11-18)17-3-6-20(7-4-17)39(33,34)21-8-9-21/h2-7,14-15,18,21,24H,8-13H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyFPGQCZFZEUYEMS-UHFFFAOYSA-N
MW572.66 g/mol
LogP4.75
Rot. Bonds10

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

5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (PubChem CID 88861634) has the molecular formula C27H28N2O8S2 and a molecular weight of 572.66 g/mol. Its IUPAC name is 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
PubChem CID88861634
Molecular FormulaC27H28N2O8S2
Molecular Weight572.66 g/mol
Exact Mass572.13
IUPAC Name5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1C(=O)O
InChIInChI=1S/C27H28N2O8S2/c1-16-2-5-19(14-22(16)26(31)32)36-23-15-28-27(38-23)29-25(30)24(37-18-10-12-35-13-11-18)17-3-6-20(7-4-17)39(33,34)21-8-9-21/h2-7,14-15,18,21,24H,8-13H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyFPGQCZFZEUYEMS-UHFFFAOYSA-N
XLogP4.75
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.75
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-methylbenzoic acid?
The IUPAC name of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (CID 88861634) is 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic 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-methylbenzoic acid?
The canonical SMILES for 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1C(=O)O.
What is the InChIKey of 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?
The InChIKey is FPGQCZFZEUYEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8S2/c1-16-2-5-19(14-22(16)26(31)32)36-23-15-28-27(38-23)29-25(30)24(37-18-10-12-35-13-11-18)17-3-6-20(7-4-17)39(33,34)21-8-9-21/h2-7,14-15,18,21,24H,8-13H2,1H3,(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-methylbenzoic acid?
5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid has a molecular weight of 572.66 g/mol, XLogP of 4.75, 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-methylbenzoic acid is sourced from PubChem (CID 88861634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).