[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate

C15H12N2O5S — CID 18574076

IUPAC[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
SMILESCn1ccnc1SCc1cc(=O)c(OC(=O)c2ccco2)co1
InChIInChI=1S/C15H12N2O5S/c1-17-5-4-16-15(17)23-9-10-7-11(18)13(8-21-10)22-14(19)12-3-2-6-20-12/h2-8H,9H2,1H3
InChIKeyIHZHCXSUJWEVQA-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.48
Rot. Bonds5

About [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate (PubChem CID 18574076) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
PubChem CID18574076
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
SMILESCn1ccnc1SCc1cc(=O)c(OC(=O)c2ccco2)co1
InChIInChI=1S/C15H12N2O5S/c1-17-5-4-16-15(17)23-9-10-7-11(18)13(8-21-10)22-14(19)12-3-2-6-20-12/h2-8H,9H2,1H3
InChIKeyIHZHCXSUJWEVQA-UHFFFAOYSA-N
XLogP2.48
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate?
The IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate (CID 18574076) is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate.
What is the SMILES notation for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate?
The canonical SMILES for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate is Cn1ccnc1SCc1cc(=O)c(OC(=O)c2ccco2)co1.
What is the InChIKey of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate?
The InChIKey is IHZHCXSUJWEVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c1-17-5-4-16-15(17)23-9-10-7-11(18)13(8-21-10)22-14(19)12-3-2-6-20-12/h2-8H,9H2,1H3.
What are the key properties of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate?
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate is sourced from PubChem (CID 18574076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).