[4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate

C15H10BrNO6S — CID 2182306

IUPAC[4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O
InChIInChI=1S/C15H10BrNO6S/c1-24(19,20)23-12-5-4-10(16)7-9(12)8-11-15(18)22-14(17-11)13-3-2-6-21-13/h2-8H,1H3/b11-8+
InChIKeyXJVUASTZTRQLAC-DHZHZOJOSA-N
MW412.22 g/mol
LogP2.72
Rot. Bonds4

About [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate

[4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate (PubChem CID 2182306) has the molecular formula C15H10BrNO6S and a molecular weight of 412.22 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
PubChem CID2182306
Molecular FormulaC15H10BrNO6S
Molecular Weight412.22 g/mol
Exact Mass410.94
IUPAC Name[4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O
InChIInChI=1S/C15H10BrNO6S/c1-24(19,20)23-12-5-4-10(16)7-9(12)8-11-15(18)22-14(17-11)13-3-2-6-21-13/h2-8H,1H3/b11-8+
InChIKeyXJVUASTZTRQLAC-DHZHZOJOSA-N
XLogP2.72
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate (CID 2182306) is [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O.
What is the InChIKey of [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The InChIKey is XJVUASTZTRQLAC-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H10BrNO6S/c1-24(19,20)23-12-5-4-10(16)7-9(12)8-11-15(18)22-14(17-11)13-3-2-6-21-13/h2-8H,1H3/b11-8+.
What are the key properties of [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
[4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate has a molecular weight of 412.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2182306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).