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

C20H16N4O6S2 — CID 24789771

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

[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 24789771) has the molecular formula C20H16N4O6S2 and a molecular weight of 472.50 g/mol. Its IUPAC name is [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate
• PubChem CID: 24789771
• Molecular Formula: C20H16N4O6S2
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.05
• IUPAC Name: [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[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)C(C)C)N2\1
• InChI: InChI=1S/C20H16N4O6S2/c1-11(2)32(27,28)20-23-31-19-22-17(25)14(16(21)24(19)20)10-12-5-7-13(8-6-12)30-18(26)15-4-3-9-29-15/h3-11,21H,1-2H3/b14-10-,21-16+
• InChIKey: QICDQQYTFRMROR-POVPUTRVSA-N
• XLogP: 2.90
• TPSA: 142.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	2.90
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-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate (CID 24789771) is [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[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-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[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)C(C)C)N2\1.

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

The InChIKey is QICDQQYTFRMROR-POVPUTRVSA-N. The full InChI is InChI=1S/C20H16N4O6S2/c1-11(2)32(27,28)20-23-31-19-22-17(25)14(16(21)24(19)20)10-12-5-7-13(8-6-12)30-18(26)15-4-3-9-29-15/h3-11,21H,1-2H3/b14-10-,21-16+.

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

[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 472.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 24789771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).