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

C20H19NO3S — CID 54419218

IUPAC2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nc(SC(C)C(=O)O)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H19NO3S/c1-12-4-8-15(9-5-12)17-18(16-10-6-13(2)7-11-16)24-20(21-17)25-14(3)19(22)23/h4-11,14H,1-3H3,(H,22,23)
InChIKeyVZPRZJIWCLJNQQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.19
Rot. Bonds5

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

2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 54419218) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID54419218
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nc(SC(C)C(=O)O)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H19NO3S/c1-12-4-8-15(9-5-12)17-18(16-10-6-13(2)7-11-16)24-20(21-17)25-14(3)19(22)23/h4-11,14H,1-3H3,(H,22,23)
InChIKeyVZPRZJIWCLJNQQ-UHFFFAOYSA-N
XLogP5.19
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408803
2-[[4-(4-chlorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 11474322
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243
2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54479125
2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409096
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid
CID 21408669
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7266233
(E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one
CID 170076801
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378053
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378056
2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 21408561
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266259

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 54419218) is 2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is Cc1ccc(-c2nc(SC(C)C(=O)O)oc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is VZPRZJIWCLJNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-12-4-8-15(9-5-12)17-18(16-10-6-13(2)7-11-16)24-20(21-17)25-14(3)19(22)23/h4-11,14H,1-3H3,(H,22,23).
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 353.44 g/mol, XLogP of 5.19, 5 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-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 54419218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).