3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine

C19H25FN2O3S — CID 69259618

IUPAC3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCC[C@H]1Cc2cc(F)ccc2N(c2ccccc2OC)S1(O)O
InChIInChI=1S/C19H25FN2O3S/c1-21-11-5-6-16-13-14-12-15(20)9-10-17(14)22(26(16,23)24)18-7-3-4-8-19(18)25-2/h3-4,7-10,12,16,21,23-24H,5-6,11,13H2,1-2H3/t16-/m0/s1
InChIKeyUKHUPKWIAOKMPA-INIZCTEOSA-N
MW380.49 g/mol
LogP4.56
Rot. Bonds6

About 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine

3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 69259618) has the molecular formula C19H25FN2O3S and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
PubChem CID69259618
Molecular FormulaC19H25FN2O3S
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCC[C@H]1Cc2cc(F)ccc2N(c2ccccc2OC)S1(O)O
InChIInChI=1S/C19H25FN2O3S/c1-21-11-5-6-16-13-14-12-15(20)9-10-17(14)22(26(16,23)24)18-7-3-4-8-19(18)25-2/h3-4,7-10,12,16,21,23-24H,5-6,11,13H2,1-2H3/t16-/m0/s1
InChIKeyUKHUPKWIAOKMPA-INIZCTEOSA-N
XLogP4.56
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-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 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine (CID 69259618) is 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine is CNCCC[C@H]1Cc2cc(F)ccc2N(c2ccccc2OC)S1(O)O.
What is the InChIKey of 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is UKHUPKWIAOKMPA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25FN2O3S/c1-21-11-5-6-16-13-14-12-15(20)9-10-17(14)22(26(16,23)24)18-7-3-4-8-19(18)25-2/h3-4,7-10,12,16,21,23-24H,5-6,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 380.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 69259618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).