(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine

C15H18FN3O4S — CID 66562256

IUPAC(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
SMILESC=CCC1(C)C(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O
InChIInChI=1S/C15H18FN3O4S/c1-4-7-15(3)13(17)18-14(2,9-24(15,22)23)11-8-10(19(20)21)5-6-12(11)16/h4-6,8H,1,7,9H2,2-3H3,(H2,17,18)/t14-,15?/m0/s1
InChIKeyBXLTZLVMZNMADB-MLCCFXAWSA-N
MW355.39 g/mol
LogP2.07
Rot. Bonds4

About (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine

(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine (PubChem CID 66562256) has the molecular formula C15H18FN3O4S and a molecular weight of 355.39 g/mol. Its IUPAC name is (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
PubChem CID66562256
Molecular FormulaC15H18FN3O4S
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
SMILESC=CCC1(C)C(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O
InChIInChI=1S/C15H18FN3O4S/c1-4-7-15(3)13(17)18-14(2,9-24(15,22)23)11-8-10(19(20)21)5-6-12(11)16/h4-6,8H,1,7,9H2,2-3H3,(H2,17,18)/t14-,15?/m0/s1
InChIKeyBXLTZLVMZNMADB-MLCCFXAWSA-N
XLogP2.07
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine (CID 66562256) is (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine is C=CCC1(C)C(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine?
The InChIKey is BXLTZLVMZNMADB-MLCCFXAWSA-N. The full InChI is InChI=1S/C15H18FN3O4S/c1-4-7-15(3)13(17)18-14(2,9-24(15,22)23)11-8-10(19(20)21)5-6-12(11)16/h4-6,8H,1,7,9H2,2-3H3,(H2,17,18)/t14-,15?/m0/s1.
What are the key properties of (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine?
(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine has a molecular weight of 355.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 66562256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).