tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol

C34H50F2N8O11S2 — CID 161314014

About tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol

tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol (PubChem CID 161314014) has the molecular formula C34H50F2N8O11S2 and a molecular weight of 848.95 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol
• PubChem CID: 161314014
• Molecular Formula: C34H50F2N8O11S2
• Molecular Weight: 848.95 g/mol
• Exact Mass: 848.30
• IUPAC Name: tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol
• SMILES: CCO.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O
• InChI: InChI=1S/C16H21FN4O6S.C16H23FN4O4S.C2H6O/c1-15(2,3)27-14(22)18-13-19-16(4,9-28(25,26)20(13)5)11-8-10(21(23)24)6-7-12(11)17;1-15(2,3)25-14(22)19-13-20-16(4,9-26(23,24)21(13)5)11-8-10(18)6-7-12(11)17;1-2-3/h6-8H,9H2,1-5H3,(H,18,19,22);6-8H,9,18H2,1-5H3,(H,19,20,22);3H,2H2,1H3/t2*16-;/m00./s1
• InChIKey: VJGKPUZVVFFXHR-WUBQCMAVSA-N
• XLogP: 3.88
• TPSA: 265.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.95
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol?

The IUPAC name of tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol (CID 161314014) is tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol.

What is the SMILES notation for tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol?

The canonical SMILES for tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol is CCO.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O.

What is the InChIKey of tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol?

The InChIKey is VJGKPUZVVFFXHR-WUBQCMAVSA-N. The full InChI is InChI=1S/C16H21FN4O6S.C16H23FN4O4S.C2H6O/c1-15(2,3)27-14(22)18-13-19-16(4,9-28(25,26)20(13)5)11-8-10(21(23)24)6-7-12(11)17;1-15(2,3)25-14(22)19-13-20-16(4,9-26(23,24)21(13)5)11-8-10(18)6-7-12(11)17;1-2-3/h6-8H,9H2,1-5H3,(H,18,19,22);6-8H,9,18H2,1-5H3,(H,19,20,22);3H,2H2,1H3/t2*16-;/m00./s1.

What are the key properties of tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol?

tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol has a molecular weight of 848.95 g/mol, XLogP of 3.88, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol is sourced from PubChem (CID 161314014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).