5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid

C13H9NO4S — CID 62268145

IUPAC5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(CSc2nc3ccccc3o2)c1
InChIInChI=1S/C13H9NO4S/c15-12(16)8-5-9(17-6-8)7-19-13-14-10-3-1-2-4-11(10)18-13/h1-6H,7H2,(H,15,16)
InChIKeyCNMKNZKYYKMCRZ-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.41
Rot. Bonds4

About 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid

5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid (PubChem CID 62268145) has the molecular formula C13H9NO4S and a molecular weight of 275.29 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
PubChem CID62268145
Molecular FormulaC13H9NO4S
Molecular Weight275.29 g/mol
Exact Mass275.03
IUPAC Name5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(CSc2nc3ccccc3o2)c1
InChIInChI=1S/C13H9NO4S/c15-12(16)8-5-9(17-6-8)7-19-13-14-10-3-1-2-4-11(10)18-13/h1-6H,7H2,(H,15,16)
InChIKeyCNMKNZKYYKMCRZ-UHFFFAOYSA-N
XLogP3.41
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylfuran-3-carbohydrazide
CID 63582663
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
CID 23833277
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
CID 78761799
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
N-[2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethylidene]hydroxylamine
CID 592364
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62269749
5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62269040

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid?
The IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid (CID 62268145) is 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid is O=C(O)c1coc(CSc2nc3ccccc3o2)c1.
What is the InChIKey of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid?
The InChIKey is CNMKNZKYYKMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S/c15-12(16)8-5-9(17-6-8)7-19-13-14-10-3-1-2-4-11(10)18-13/h1-6H,7H2,(H,15,16).
What are the key properties of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid?
5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 62268145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).