(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C18H16F2N4O2S2 — CID 154601207

About (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 154601207) has the molecular formula C18H16F2N4O2S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 154601207
• Molecular Formula: C18H16F2N4O2S2
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.07
• IUPAC Name: (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: [C-]#[N+]c1ccc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)s1
• InChI: InChI=1S/C18H16F2N4O2S2/c1-18(10-28(25,26)24(3)17(21)23-18)12-8-11(4-5-13(12)19)9-14(20)15-6-7-16(22-2)27-15/h4-9H,10H2,1,3H3,(H2,21,23)/b14-9-/t18-/m0/s1
• InChIKey: HYBHDPUXAJUWDD-WAFIBAPDSA-N
• XLogP: 3.71
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 154601207) is (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

What is the SMILES notation for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is [C-]#[N+]c1ccc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)s1.

What is the InChIKey of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is HYBHDPUXAJUWDD-WAFIBAPDSA-N. The full InChI is InChI=1S/C18H16F2N4O2S2/c1-18(10-28(25,26)24(3)17(21)23-18)12-8-11(4-5-13(12)19)9-14(20)15-6-7-16(22-2)27-15/h4-9H,10H2,1,3H3,(H2,21,23)/b14-9-/t18-/m0/s1.

What are the key properties of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 422.48 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 154601207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).