[(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium

C19H24FN4O7S3+ — CID 143392303

About [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium

[(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium (PubChem CID 143392303) has the molecular formula C19H24FN4O7S3+ and a molecular weight of 535.62 g/mol. Its IUPAC name is [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium.

Molecular Properties

• Compound Name: [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium
• PubChem CID: 143392303
• Molecular Formula: C19H24FN4O7S3+
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.08
• IUPAC Name: [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium
• SMILES: O=C(Nc1ncc(F)s1)/C(=N/O[C@@H]1CCOC1)c1ccc(S(O)([OH2+])N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C19H23FN4O7S3/c20-16-11-21-19(32-16)22-18(25)17(23-31-14-5-8-30-12-14)13-1-3-15(4-2-13)34(28,29)24-6-9-33(26,27)10-7-24/h1-4,11,14,28-29H,5-10,12H2,(H,21,22,25)/p+1/b23-17+/t14-/m1/s1
• InChIKey: NKLUOGJMNVGQIX-IHLBYEDJSA-O
• XLogP: 1.35
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium?

The IUPAC name of [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium (CID 143392303) is [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium.

What is the SMILES notation for [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium?

The canonical SMILES for [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium is O=C(Nc1ncc(F)s1)/C(=N/O[C@@H]1CCOC1)c1ccc(S(O)([OH2+])N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium?

The InChIKey is NKLUOGJMNVGQIX-IHLBYEDJSA-O. The full InChI is InChI=1S/C19H23FN4O7S3/c20-16-11-21-19(32-16)22-18(25)17(23-31-14-5-8-30-12-14)13-1-3-15(4-2-13)34(28,29)24-6-9-33(26,27)10-7-24/h1-4,11,14,28-29H,5-10,12H2,(H,21,22,25)/p+1/b23-17+/t14-/m1/s1.

What are the key properties of [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium?

[(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium has a molecular weight of 535.62 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 143392303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).