4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione

C20H14N2O6S2 — CID 91360159

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione
SMILESO=C1OC(CO)(CSc2nc3ccccc3o2)C(Sc2nc3ccccc3o2)C1=O
InChIInChI=1S/C20H14N2O6S2/c23-9-20(10-29-18-21-11-5-1-3-7-13(11)26-18)16(15(24)17(25)28-20)30-19-22-12-6-2-4-8-14(12)27-19/h1-8,16,23H,9-10H2
InChIKeyKTIQFHUCJKHLBV-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.08
Rot. Bonds6

About 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione

4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione (PubChem CID 91360159) has the molecular formula C20H14N2O6S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione
PubChem CID91360159
Molecular FormulaC20H14N2O6S2
Molecular Weight442.47 g/mol
Exact Mass442.03
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione
SMILESO=C1OC(CO)(CSc2nc3ccccc3o2)C(Sc2nc3ccccc3o2)C1=O
InChIInChI=1S/C20H14N2O6S2/c23-9-20(10-29-18-21-11-5-1-3-7-13(11)26-18)16(15(24)17(25)28-20)30-19-22-12-6-2-4-8-14(12)27-19/h1-8,16,23H,9-10H2
InChIKeyKTIQFHUCJKHLBV-UHFFFAOYSA-N
XLogP3.08
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzoxazol-2-ylsulfanylmethyl)cyclopentan-1-ol
CID 65213234
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822444
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62268145
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54302392
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione (CID 91360159) is 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione is O=C1OC(CO)(CSc2nc3ccccc3o2)C(Sc2nc3ccccc3o2)C1=O.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione?
The InChIKey is KTIQFHUCJKHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6S2/c23-9-20(10-29-18-21-11-5-1-3-7-13(11)26-18)16(15(24)17(25)28-20)30-19-22-12-6-2-4-8-14(12)27-19/h1-8,16,23H,9-10H2.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione?
4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione has a molecular weight of 442.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(hydroxymethyl)oxolane-2,3-dione is sourced from PubChem (CID 91360159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).