(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine

C11H12FN3O4S — CID 118073003

IUPAC(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)CC(N)=N1
InChIInChI=1S/C11H12FN3O4S/c1-11(6-20(18,19)5-10(13)14-11)8-4-7(15(16)17)2-3-9(8)12/h2-4H,5-6H2,1H3,(H2,13,14)/t11-/m0/s1
InChIKeyROIAZLRITUAYCP-NSHDSACASA-N
MW301.30 g/mol
LogP0.73
Rot. Bonds2

About (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine

(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine (PubChem CID 118073003) has the molecular formula C11H12FN3O4S and a molecular weight of 301.30 g/mol. Its IUPAC name is (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
PubChem CID118073003
Molecular FormulaC11H12FN3O4S
Molecular Weight301.30 g/mol
Exact Mass301.05
IUPAC Name(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)CC(N)=N1
InChIInChI=1S/C11H12FN3O4S/c1-11(6-20(18,19)5-10(13)14-11)8-4-7(15(16)17)2-3-9(8)12/h2-4H,5-6H2,1H3,(H2,13,14)/t11-/m0/s1
InChIKeyROIAZLRITUAYCP-NSHDSACASA-N
XLogP0.73
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9499502, Table A: Entry 66
CID 89095137
US9181236, Table A, 16
CID 89419819
US9499502, Table A: Entry 2
CID 86715778
(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715887
US9499502, Table A: Entry 60
CID 89095147
US9499502, Table A: Entry 13
CID 89095188
US9499502, Table A: Entry 47
CID 89095196
US9499502, Table A: Entry 28
CID 89095212
US9499502, Table A: Entry 27
CID 89095214
US9499502, Table A: Entry 35
CID 89095222
US9499502, Table A: Entry 39
CID 89095224
US9181236, Table A, 17
CID 89419817

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine?
The IUPAC name of (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine (CID 118073003) is (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine.
What is the SMILES notation for (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine?
The canonical SMILES for (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine is C[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)CC(N)=N1.
What is the InChIKey of (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine?
The InChIKey is ROIAZLRITUAYCP-NSHDSACASA-N. The full InChI is InChI=1S/C11H12FN3O4S/c1-11(6-20(18,19)5-10(13)14-11)8-4-7(15(16)17)2-3-9(8)12/h2-4H,5-6H2,1H3,(H2,13,14)/t11-/m0/s1.
What are the key properties of (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine?
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine has a molecular weight of 301.30 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine is sourced from PubChem (CID 118073003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).