[4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate

C21H18N4O6S2 — CID 24789769

About [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate

[4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 24789769) has the molecular formula C21H18N4O6S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 24789769
• Molecular Formula: C21H18N4O6S2
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.07
• IUPAC Name: [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: [H]/N=C1C(=C\c2ccc(OC(=O)c3ccco3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC(C)C)N2\1
• InChI: InChI=1S/C21H18N4O6S2/c1-12(2)11-33(28,29)21-24-32-20-23-18(26)15(17(22)25(20)21)10-13-5-7-14(8-6-13)31-19(27)16-4-3-9-30-16/h3-10,12,22H,11H2,1-2H3/b15-10-,22-17+
• InChIKey: JDTFMHKECIOAJK-GAQYTMRISA-N
• XLogP: 3.15
• TPSA: 142.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate (CID 24789769) is [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate is [H]/N=C1C(=C\c2ccc(OC(=O)c3ccco3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC(C)C)N2\1.

What is the InChIKey of [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is JDTFMHKECIOAJK-GAQYTMRISA-N. The full InChI is InChI=1S/C21H18N4O6S2/c1-12(2)11-33(28,29)21-24-32-20-23-18(26)15(17(22)25(20)21)10-13-5-7-14(8-6-13)31-19(27)16-4-3-9-30-16/h3-10,12,22H,11H2,1-2H3/b15-10-,22-17+.

What are the key properties of [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate?

[4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 24789769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).