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

C27H34F2N8O10S2 — CID 159609643

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

tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 159609643) has the molecular formula C27H34F2N8O10S2 and a molecular weight of 732.75 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 159609643
• Molecular Formula: C27H34F2N8O10S2
• Molecular Weight: 732.75 g/mol
• Exact Mass: 732.18
• IUPAC Name: tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: CN1C(N)=N[C@](C)(c2cc([N+](=O)[O-])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.C11H13FN4O4S/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;1-11(6-21(19,20)15(2)10(13)14-11)8-5-7(16(17)18)3-4-9(8)12/h6-8H,9H2,1-5H3,(H,18,19,22);3-5H,6H2,1-2H3,(H2,13,14)/t16-;11-/m00/s1
• InChIKey: MMNBJVCCVRQOQS-RLANMDRPSA-N
• XLogP: 2.64
• TPSA: 250.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.75
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 159609643) is tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

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

The canonical SMILES for tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc([N+](=O)[O-])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-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is MMNBJVCCVRQOQS-RLANMDRPSA-N. The full InChI is InChI=1S/C16H21FN4O6S.C11H13FN4O4S/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;1-11(6-21(19,20)15(2)10(13)14-11)8-5-7(16(17)18)3-4-9(8)12/h6-8H,9H2,1-5H3,(H,18,19,22);3-5H,6H2,1-2H3,(H2,13,14)/t16-;11-/m00/s1.

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

tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 732.75 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 159609643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).