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

C27H21FN2O7S2 — CID 87075836

IUPAC4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIInChI=1S/C27H21FN2O7S2/c28-18-5-9-20(10-6-18)37-24(16-3-11-21(12-4-16)39(34,35)22-13-14-22)25(31)30-27-29-15-23(38-27)36-19-7-1-17(2-8-19)26(32)33/h1-12,15,22,24H,13-14H2,(H,32,33)(H,29,30,31)
InChIKeyOUXZBWADXYTLFR-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.47
Rot. Bonds10

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

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 87075836) has the molecular formula C27H21FN2O7S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID87075836
Molecular FormulaC27H21FN2O7S2
Molecular Weight568.60 g/mol
Exact Mass568.08
IUPAC Name4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIInChI=1S/C27H21FN2O7S2/c28-18-5-9-20(10-6-18)37-24(16-3-11-21(12-4-16)39(34,35)22-13-14-22)25(31)30-27-29-15-23(38-27)36-19-7-1-17(2-8-19)26(32)33/h1-12,15,22,24H,13-14H2,(H,32,33)(H,29,30,31)
InChIKeyOUXZBWADXYTLFR-UHFFFAOYSA-N
XLogP5.47
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid with MolForge

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Related Compounds

4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075837
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-piperidin-4-yloxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87570518
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 87075967
methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 56592787
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25262909
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
CID 56846850
2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)-N-[5-[4-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]acetamide
CID 59610062
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
CID 88861824

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 87075836) is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1.
What is the InChIKey of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is OUXZBWADXYTLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O7S2/c28-18-5-9-20(10-6-18)37-24(16-3-11-21(12-4-16)39(34,35)22-13-14-22)25(31)30-27-29-15-23(38-27)36-19-7-1-17(2-8-19)26(32)33/h1-12,15,22,24H,13-14H2,(H,32,33)(H,29,30,31).
What are the key properties of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 568.60 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 87075836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).