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2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid

C27H22F2N2O5S — CID 118872858

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)Cc3cnco3)c2)cc1
InChIInChI=1S/C27H22F2N2O5S/c1-37-25-11-24(29)23(28)10-22(25)18-5-7-20(8-6-18)35-15-17-3-2-4-19(9-17)27(34)31(14-26(32)33)13-21-12-30-16-36-21/h2-12,16H,13-15H2,1H3,(H,32,33)
InChIKeyNHCVCMDBCIRBTR-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.65
Rot. Bonds10

About 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid (PubChem CID 118872858) has the molecular formula C27H22F2N2O5S and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
PubChem CID118872858
Molecular FormulaC27H22F2N2O5S
Molecular Weight524.55 g/mol
Exact Mass524.12
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)Cc3cnco3)c2)cc1
InChIInChI=1S/C27H22F2N2O5S/c1-37-25-11-24(29)23(28)10-22(25)18-5-7-20(8-6-18)35-15-17-3-2-4-19(9-17)27(34)31(14-26(32)33)13-21-12-30-16-36-21/h2-12,16H,13-15H2,1H3,(H,32,33)
InChIKeyNHCVCMDBCIRBTR-UHFFFAOYSA-N
XLogP5.65
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid (CID 118872858) is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)Cc3cnco3)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid?
The InChIKey is NHCVCMDBCIRBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5S/c1-37-25-11-24(29)23(28)10-22(25)18-5-7-20(8-6-18)35-15-17-3-2-4-19(9-17)27(34)31(14-26(32)33)13-21-12-30-16-36-21/h2-12,16H,13-15H2,1H3,(H,32,33).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid has a molecular weight of 524.55 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid is sourced from PubChem (CID 118872858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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