7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C14H16FN3O4S — CID 67477646

IUPAC7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESCOCC1OCC2(c3cc([N+](=O)[O-])ccc3F)N=C(N)SCC12
InChIInChI=1S/C14H16FN3O4S/c1-21-5-12-10-6-23-13(16)17-14(10,7-22-12)9-4-8(18(19)20)2-3-11(9)15/h2-4,10,12H,5-7H2,1H3,(H2,16,17)
InChIKeyHNZIMLYMYAHLGU-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.65
Rot. Bonds4

About 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 67477646) has the molecular formula C14H16FN3O4S and a molecular weight of 341.36 g/mol. Its IUPAC name is 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID67477646
Molecular FormulaC14H16FN3O4S
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESCOCC1OCC2(c3cc([N+](=O)[O-])ccc3F)N=C(N)SCC12
InChIInChI=1S/C14H16FN3O4S/c1-21-5-12-10-6-23-13(16)17-14(10,7-22-12)9-4-8(18(19)20)2-3-11(9)15/h2-4,10,12H,5-7H2,1H3,(H2,16,17)
InChIKeyHNZIMLYMYAHLGU-UHFFFAOYSA-N
XLogP1.65
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 67477646) is 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is COCC1OCC2(c3cc([N+](=O)[O-])ccc3F)N=C(N)SCC12.
What is the InChIKey of 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is HNZIMLYMYAHLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O4S/c1-21-5-12-10-6-23-13(16)17-14(10,7-22-12)9-4-8(18(19)20)2-3-11(9)15/h2-4,10,12H,5-7H2,1H3,(H2,16,17).
What are the key properties of 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 341.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 67477646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).