4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide

C25H18N4O6S — CID 2082143

IUPAC4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(C2=N/C(=C\c3ccc(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)o3)C(=O)O2)cc1
InChIInChI=1S/C25H18N4O6S/c1-33-18-7-3-17(4-8-18)23-28-21(24(30)35-23)15-19-9-12-22(34-19)16-5-10-20(11-6-16)36(31,32)29-25-26-13-2-14-27-25/h2-15H,1H3,(H,26,27,29)/b21-15-
InChIKeyNOFKSOUNVNEBIH-QNGOZBTKSA-N
MW502.51 g/mol
LogP3.89
Rot. Bonds7

About 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 2082143) has the molecular formula C25H18N4O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID2082143
Molecular FormulaC25H18N4O6S
Molecular Weight502.51 g/mol
Exact Mass502.09
IUPAC Name4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(C2=N/C(=C\c3ccc(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)o3)C(=O)O2)cc1
InChIInChI=1S/C25H18N4O6S/c1-33-18-7-3-17(4-8-18)23-28-21(24(30)35-23)15-19-9-12-22(34-19)16-5-10-20(11-6-16)36(31,32)29-25-26-13-2-14-27-25/h2-15H,1H3,(H,26,27,29)/b21-15-
InChIKeyNOFKSOUNVNEBIH-QNGOZBTKSA-N
XLogP3.89
TPSA132.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 2082143) is 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide is COc1ccc(C2=N/C(=C\c3ccc(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)o3)C(=O)O2)cc1.
What is the InChIKey of 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is NOFKSOUNVNEBIH-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H18N4O6S/c1-33-18-7-3-17(4-8-18)23-28-21(24(30)35-23)15-19-9-12-22(34-19)16-5-10-20(11-6-16)36(31,32)29-25-26-13-2-14-27-25/h2-15H,1H3,(H,26,27,29)/b21-15-.
What are the key properties of 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 502.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 2082143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).