(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine

C19H17F4N3O4S — CID 89095125

IUPAC(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cccc(C(F)(F)F)c2)C(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O
InChIInChI=1S/C19H17F4N3O4S/c1-17(14-9-13(26(27)28)6-7-15(14)20)10-31(29,30)18(2,16(24)25-17)11-4-3-5-12(8-11)19(21,22)23/h3-9H,10H2,1-2H3,(H2,24,25)/t17-,18+/m0/s1
InChIKeyOKDPMVFWWHMBJV-ZWKOTPCHSA-N
MW459.42 g/mol
LogP3.67
Rot. Bonds3

About (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine

(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine (PubChem CID 89095125) has the molecular formula C19H17F4N3O4S and a molecular weight of 459.42 g/mol. Its IUPAC name is (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
PubChem CID89095125
Molecular FormulaC19H17F4N3O4S
Molecular Weight459.42 g/mol
Exact Mass459.09
IUPAC Name(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cccc(C(F)(F)F)c2)C(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O
InChIInChI=1S/C19H17F4N3O4S/c1-17(14-9-13(26(27)28)6-7-15(14)20)10-31(29,30)18(2,16(24)25-17)11-4-3-5-12(8-11)19(21,22)23/h3-9H,10H2,1-2H3,(H2,24,25)/t17-,18+/m0/s1
InChIKeyOKDPMVFWWHMBJV-ZWKOTPCHSA-N
XLogP3.67
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine (CID 89095125) is (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine is C[C@@]1(c2cccc(C(F)(F)F)c2)C(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O.
What is the InChIKey of (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The InChIKey is OKDPMVFWWHMBJV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H17F4N3O4S/c1-17(14-9-13(26(27)28)6-7-15(14)20)10-31(29,30)18(2,16(24)25-17)11-4-3-5-12(8-11)19(21,22)23/h3-9H,10H2,1-2H3,(H2,24,25)/t17-,18+/m0/s1.
What are the key properties of (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine has a molecular weight of 459.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).