tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate

C23H22F3N5O2S2 — CID 145255478

About tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate

tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate (PubChem CID 145255478) has the molecular formula C23H22F3N5O2S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate
• PubChem CID: 145255478
• Molecular Formula: C23H22F3N5O2S2
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.12
• IUPAC Name: tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate
• SMILES: CC1CC(c2cc(/C=C(\F)c3ccc(C#N)cn3)cnc2F)N=C(N(SF)C(=O)OC(C)(C)C)S1
• InChI: InChI=1S/C23H22F3N5O2S2/c1-13-7-19(30-21(34-13)31(35-26)22(32)33-23(2,3)4)16-8-15(12-29-20(16)25)9-17(24)18-6-5-14(10-27)11-28-18/h5-6,8-9,11-13,19H,7H2,1-4H3/b17-9-
• InChIKey: GVIZXAAFJGHDEP-MFOYZWKCSA-N
• XLogP: 6.65
• TPSA: 91.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate?

The IUPAC name of tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate (CID 145255478) is tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate?

The canonical SMILES for tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate is CC1CC(c2cc(/C=C(\F)c3ccc(C#N)cn3)cnc2F)N=C(N(SF)C(=O)OC(C)(C)C)S1.

What is the InChIKey of tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate?

The InChIKey is GVIZXAAFJGHDEP-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H22F3N5O2S2/c1-13-7-19(30-21(34-13)31(35-26)22(32)33-23(2,3)4)16-8-15(12-29-20(16)25)9-17(24)18-6-5-14(10-27)11-28-18/h5-6,8-9,11-13,19H,7H2,1-4H3/b17-9-.

What are the key properties of tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate?

tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate has a molecular weight of 521.59 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate is sourced from PubChem (CID 145255478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).