4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid

C20H19NO3S — CID 53213346

IUPAC4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid
SMILESCCc1ccc(SCc2nc(-c3ccc(C(=O)O)cc3)oc2C)cc1
InChIInChI=1S/C20H19NO3S/c1-3-14-4-10-17(11-5-14)25-12-18-13(2)24-19(21-18)15-6-8-16(9-7-15)20(22)23/h4-11H,3,12H2,1-2H3,(H,22,23)
InChIKeyRVRLXXBAUITUHN-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.20
Rot. Bonds6

About 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid

4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid (PubChem CID 53213346) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid
PubChem CID53213346
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid
SMILESCCc1ccc(SCc2nc(-c3ccc(C(=O)O)cc3)oc2C)cc1
InChIInChI=1S/C20H19NO3S/c1-3-14-4-10-17(11-5-14)25-12-18-13(2)24-19(21-18)15-6-8-16(9-7-15)20(22)23/h4-11H,3,12H2,1-2H3,(H,22,23)
InChIKeyRVRLXXBAUITUHN-UHFFFAOYSA-N
XLogP5.20
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916786
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
CID 121359893
N-butyl-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916826
N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide
CID 46277666
N-(4-ethoxyphenyl)-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 46277718
[4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20916852
N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916829
N-[(2-ethoxyphenyl)methyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916833
N-(2-methylcyclohexyl)-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916814
N-[(3-methoxyphenyl)methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide
CID 20916738
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 6620480
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid (CID 53213346) is 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid is CCc1ccc(SCc2nc(-c3ccc(C(=O)O)cc3)oc2C)cc1.
What is the InChIKey of 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid?
The InChIKey is RVRLXXBAUITUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-3-14-4-10-17(11-5-14)25-12-18-13(2)24-19(21-18)15-6-8-16(9-7-15)20(22)23/h4-11H,3,12H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid?
4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid has a molecular weight of 353.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid is sourced from PubChem (CID 53213346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).