2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid

C19H15F2NO3S — CID 21409086

IUPAC2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C19H15F2NO3S/c1-2-15(18(23)24)26-19-22-16(11-3-7-13(20)8-4-11)17(25-19)12-5-9-14(21)10-6-12/h3-10,15H,2H2,1H3,(H,23,24)
InChIKeyKJTJDQICDHSLAK-UHFFFAOYSA-N
MW375.40 g/mol
LogP5.24
Rot. Bonds6

About 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid

2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid (PubChem CID 21409086) has the molecular formula C19H15F2NO3S and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
PubChem CID21409086
Molecular FormulaC19H15F2NO3S
Molecular Weight375.40 g/mol
Exact Mass375.07
IUPAC Name2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C19H15F2NO3S/c1-2-15(18(23)24)26-19-22-16(11-3-7-13(20)8-4-11)17(25-19)12-5-9-14(21)10-6-12/h3-10,15H,2H2,1H3,(H,23,24)
InChIKeyKJTJDQICDHSLAK-UHFFFAOYSA-N
XLogP5.24
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid with MolForge

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Related Compounds

Oxaprozin
CID 4614
1-(4,5-Diphenyl-oxazol-2-ylsulfanyl)-propan-2-one
CID 700702
3-(5-(3,5-Bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid
CID 155491000
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 776898
Methyl 4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoate
CID 977836
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 3928154
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 9967345
N-cyclopropyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 16309293
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
CID 2409321
4-[(1,3-Benzoxazol-2-ylthio)methyl]benzoic acid
CID 585642
2-[(1,3-Benzoxazol-2-ylsulfanyl)methyl]benzoic acid
CID 3845617
2-((4,5-Diphenyl-1,3-oxazol-2-yl)thio)ethanamine
CID 324144

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid (CID 21409086) is 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid is CCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is KJTJDQICDHSLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3S/c1-2-15(18(23)24)26-19-22-16(11-3-7-13(20)8-4-11)17(25-19)12-5-9-14(21)10-6-12/h3-10,15H,2H2,1H3,(H,23,24).
What are the key properties of 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 375.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 21409086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).