2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid

C15H17NO3S — CID 43352332

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
SMILESCC(C)(C)c1cnc(CSc2ccccc2C(=O)O)o1
InChIInChI=1S/C15H17NO3S/c1-15(2,3)12-8-16-13(19-12)9-20-11-7-5-4-6-10(11)14(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyCKFQLZWJELJXJO-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.96
Rot. Bonds4

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid

2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid (PubChem CID 43352332) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
PubChem CID43352332
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
SMILESCC(C)(C)c1cnc(CSc2ccccc2C(=O)O)o1
InChIInChI=1S/C15H17NO3S/c1-15(2,3)12-8-16-13(19-12)9-20-11-7-5-4-6-10(11)14(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyCKFQLZWJELJXJO-UHFFFAOYSA-N
XLogP3.96
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 54881676
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
3-amino-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-phenylpropanamide
CID 87955349
2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methylaniline
CID 79142892
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
CID 43092573
3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol
CID 79682678
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid (CID 43352332) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid is CC(C)(C)c1cnc(CSc2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is CKFQLZWJELJXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-15(2,3)12-8-16-13(19-12)9-20-11-7-5-4-6-10(11)14(17)18/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 43352332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).