2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid

C18H14ClNO3S — CID 54479125

IUPAC2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C18H14ClNO3S/c1-11(17(21)22)24-18-20-15(12-7-3-2-4-8-12)16(23-18)13-9-5-6-10-14(13)19/h2-11H,1H3,(H,21,22)
InChIKeyXNSQFUVFXWXTNW-UHFFFAOYSA-N
MW359.83 g/mol
LogP5.23
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid

2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 54479125) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID54479125
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C18H14ClNO3S/c1-11(17(21)22)24-18-20-15(12-7-3-2-4-8-12)16(23-18)13-9-5-6-10-14(13)19/h2-11H,1H3,(H,21,22)
InChIKeyXNSQFUVFXWXTNW-UHFFFAOYSA-N
XLogP5.23
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.83
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 54479125) is 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1)C(=O)O.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is XNSQFUVFXWXTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-11(17(21)22)24-18-20-15(12-7-3-2-4-8-12)16(23-18)13-9-5-6-10-14(13)19/h2-11H,1H3,(H,21,22).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 359.83 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 54479125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).