3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one

C19H15ClN2O6S — CID 159371122

IUPAC3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C1=NOC(=O)C1
InChIInChI=1S/C19H15ClN2O6S/c1-11-3-5-12(6-4-11)29(24,25)22-8-7-13(20)18(22)15-10-16(26-2)19(27-15)14-9-17(23)28-21-14/h3-8,10H,9H2,1-2H3
InChIKeyHDJAUAHGDWQXMJ-UHFFFAOYSA-N
MW434.86 g/mol
LogP3.61
Rot. Bonds5

About 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one

3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one (PubChem CID 159371122) has the molecular formula C19H15ClN2O6S and a molecular weight of 434.86 g/mol. Its IUPAC name is 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one
PubChem CID159371122
Molecular FormulaC19H15ClN2O6S
Molecular Weight434.86 g/mol
Exact Mass434.03
IUPAC Name3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C1=NOC(=O)C1
InChIInChI=1S/C19H15ClN2O6S/c1-11-3-5-12(6-4-11)29(24,25)22-8-7-13(20)18(22)15-10-16(26-2)19(27-15)14-9-17(23)28-21-14/h3-8,10H,9H2,1-2H3
InChIKeyHDJAUAHGDWQXMJ-UHFFFAOYSA-N
XLogP3.61
TPSA100.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one?
The IUPAC name of 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one (CID 159371122) is 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one is COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C1=NOC(=O)C1.
What is the InChIKey of 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one?
The InChIKey is HDJAUAHGDWQXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6S/c1-11-3-5-12(6-4-11)29(24,25)22-8-7-13(20)18(22)15-10-16(26-2)19(27-15)14-9-17(23)28-21-14/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one?
3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one has a molecular weight of 434.86 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 159371122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).