(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C14H13F2N3O5S — CID 165367173

IUPAC(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc([N+](=O)[O-])cc4c3OC(F)(F)O4)COCC[C@H]2CS1
InChIInChI=1S/C14H13F2N3O5S/c15-14(16)23-10-4-8(19(20)21)3-9(11(10)24-14)13-6-22-2-1-7(13)5-25-12(17)18-13/h3-4,7H,1-2,5-6H2,(H2,17,18)/t7-,13-/m0/s1
InChIKeyKMZSEPQWRKXUKI-CPFSXVBKSA-N
MW373.34 g/mol
LogP2.21
Rot. Bonds2

About (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 165367173) has the molecular formula C14H13F2N3O5S and a molecular weight of 373.34 g/mol. Its IUPAC name is (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID165367173
Molecular FormulaC14H13F2N3O5S
Molecular Weight373.34 g/mol
Exact Mass373.05
IUPAC Name(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc([N+](=O)[O-])cc4c3OC(F)(F)O4)COCC[C@H]2CS1
InChIInChI=1S/C14H13F2N3O5S/c15-14(16)23-10-4-8(19(20)21)3-9(11(10)24-14)13-6-22-2-1-7(13)5-25-12(17)18-13/h3-4,7H,1-2,5-6H2,(H2,17,18)/t7-,13-/m0/s1
InChIKeyKMZSEPQWRKXUKI-CPFSXVBKSA-N
XLogP2.21
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 165367173) is (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc([N+](=O)[O-])cc4c3OC(F)(F)O4)COCC[C@H]2CS1.
What is the InChIKey of (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is KMZSEPQWRKXUKI-CPFSXVBKSA-N. The full InChI is InChI=1S/C14H13F2N3O5S/c15-14(16)23-10-4-8(19(20)21)3-9(11(10)24-14)13-6-22-2-1-7(13)5-25-12(17)18-13/h3-4,7H,1-2,5-6H2,(H2,17,18)/t7-,13-/m0/s1.
What are the key properties of (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 373.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 165367173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).