2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid

C23H25NO3S — CID 21408561

IUPAC2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)c1ccc(-c2nc(SCC(=O)O)oc2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C23H25NO3S/c1-14(2)16-5-9-18(10-6-16)21-22(27-23(24-21)28-13-20(25)26)19-11-7-17(8-12-19)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,25,26)
InChIKeyMQZPVNVNCFZLIX-UHFFFAOYSA-N
MW395.52 g/mol
LogP6.43
Rot. Bonds7

About 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid

2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid (PubChem CID 21408561) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
PubChem CID21408561
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)c1ccc(-c2nc(SCC(=O)O)oc2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C23H25NO3S/c1-14(2)16-5-9-18(10-6-16)21-22(27-23(24-21)28-13-20(25)26)19-11-7-17(8-12-19)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,25,26)
InChIKeyMQZPVNVNCFZLIX-UHFFFAOYSA-N
XLogP6.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 5037309
2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54419218
(E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one
CID 170076797
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid
CID 21408669
4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
CID 43833962
N-(3-chloro-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 5024827
2-[[4-(4-chlorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 11474322
3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409061
1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 4169635
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3641827
N-cyclopentyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 3964090

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid (CID 21408561) is 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid is CC(C)c1ccc(-c2nc(SCC(=O)O)oc2-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid?
The InChIKey is MQZPVNVNCFZLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-14(2)16-5-9-18(10-6-16)21-22(27-23(24-21)28-13-20(25)26)19-11-7-17(8-12-19)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,25,26).
What are the key properties of 2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid?
2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid has a molecular weight of 395.52 g/mol, XLogP of 6.43, 7 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-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 21408561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).