[5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium

C14H15FN5O3S+ — CID 122658608

IUPAC[5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium
SMILESN=[N+]=Nc1cc([C@]23CCOCC2CSC(NC(=O)O)=N3)ccc1F
InChIInChI=1S/C14H14FN5O3S/c15-10-2-1-8(5-11(10)19-20-16)14-3-4-23-6-9(14)7-24-12(18-14)17-13(21)22/h1-2,5,9,16H,3-4,6-7H2,(H-,17,18,21,22)/p+1/t9?,14-/m1/s1
InChIKeyRDNCSTURIHMEBP-IWSPRGBSSA-O
MW352.37 g/mol
LogP2.61
Rot. Bonds2

About [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium

[5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium (PubChem CID 122658608) has the molecular formula C14H15FN5O3S+ and a molecular weight of 352.37 g/mol. Its IUPAC name is [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium.

Molecular Properties

Compound Name[5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium
PubChem CID122658608
Molecular FormulaC14H15FN5O3S+
Molecular Weight352.37 g/mol
Exact Mass352.09
IUPAC Name[5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium
SMILESN=[N+]=Nc1cc([C@]23CCOCC2CSC(NC(=O)O)=N3)ccc1F
InChIInChI=1S/C14H14FN5O3S/c15-10-2-1-8(5-11(10)19-20-16)14-3-4-23-6-9(14)7-24-12(18-14)17-13(21)22/h1-2,5,9,16H,3-4,6-7H2,(H-,17,18,21,22)/p+1/t9?,14-/m1/s1
InChIKeyRDNCSTURIHMEBP-IWSPRGBSSA-O
XLogP2.61
TPSA121.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium?
The IUPAC name of [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium (CID 122658608) is [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium.
What is the SMILES notation for [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium?
The canonical SMILES for [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium is N=[N+]=Nc1cc([C@]23CCOCC2CSC(NC(=O)O)=N3)ccc1F.
What is the InChIKey of [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium?
The InChIKey is RDNCSTURIHMEBP-IWSPRGBSSA-O. The full InChI is InChI=1S/C14H14FN5O3S/c15-10-2-1-8(5-11(10)19-20-16)14-3-4-23-6-9(14)7-24-12(18-14)17-13(21)22/h1-2,5,9,16H,3-4,6-7H2,(H-,17,18,21,22)/p+1/t9?,14-/m1/s1.
What are the key properties of [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium?
[5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium has a molecular weight of 352.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium is sourced from PubChem (CID 122658608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).