2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid

C16H13NO3S — CID 64929354

IUPAC2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H13NO3S/c18-16(19)9-11-5-7-12(8-6-11)21-10-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,19)
InChIKeyRNAIRHPKOUEPOP-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid

2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid (PubChem CID 64929354) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
PubChem CID64929354
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H13NO3S/c18-16(19)9-11-5-7-12(8-6-11)21-10-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,19)
InChIKeyRNAIRHPKOUEPOP-UHFFFAOYSA-N
XLogP3.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477
6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61304753
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
CID 61398083
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-phenylacetamide
CID 110711803
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
CID 115381966
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid
CID 64928941
6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
CID 11471691

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid (CID 64929354) is 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid is O=C(O)Cc1ccc(SCc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid?
The InChIKey is RNAIRHPKOUEPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-16(19)9-11-5-7-12(8-6-11)21-10-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,19).
What are the key properties of 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid?
2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 64929354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).