7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C12H12BrFN2OS — CID 122658643

IUPAC7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3ccc(F)c(Br)c3)COCC2CS1
InChIInChI=1S/C12H12BrFN2OS/c13-9-3-7(1-2-10(9)14)12-6-17-4-8(12)5-18-11(15)16-12/h1-3,8H,4-6H2,(H2,15,16)
InChIKeyROBWQMFCHMZISR-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.49
Rot. Bonds1

About 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 122658643) has the molecular formula C12H12BrFN2OS and a molecular weight of 331.21 g/mol. Its IUPAC name is 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID122658643
Molecular FormulaC12H12BrFN2OS
Molecular Weight331.21 g/mol
Exact Mass329.98
IUPAC Name7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3ccc(F)c(Br)c3)COCC2CS1
InChIInChI=1S/C12H12BrFN2OS/c13-9-3-7(1-2-10(9)14)12-6-17-4-8(12)5-18-11(15)16-12/h1-3,8H,4-6H2,(H2,15,16)
InChIKeyROBWQMFCHMZISR-UHFFFAOYSA-N
XLogP2.49
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 122658643) is 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is NC1=NC2(c3ccc(F)c(Br)c3)COCC2CS1.
What is the InChIKey of 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ROBWQMFCHMZISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2OS/c13-9-3-7(1-2-10(9)14)12-6-17-4-8(12)5-18-11(15)16-12/h1-3,8H,4-6H2,(H2,15,16).
What are the key properties of 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 331.21 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 122658643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).