1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol

C18H27FN2O6S — CID 137419363

IUPAC1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)C[C@@H]1[C@@](CO)(c2cc(OC)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C18H27FN2O6S/c1-17(2)16(20)21-18(10-22,13-8-12(27-4)5-6-14(13)19)15(28(17,24)25)7-11(23)9-26-3/h5-6,8,11,15,22-23H,7,9-10H2,1-4H3,(H2,20,21)/t11?,15-,18-/m1/s1
InChIKeyFSBKZNQCGLDJOJ-CNLMCJLYSA-N
MW418.49 g/mol
LogP0.35
Rot. Bonds7

About 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol

1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol (PubChem CID 137419363) has the molecular formula C18H27FN2O6S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol
PubChem CID137419363
Molecular FormulaC18H27FN2O6S
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Name1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)C[C@@H]1[C@@](CO)(c2cc(OC)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C18H27FN2O6S/c1-17(2)16(20)21-18(10-22,13-8-12(27-4)5-6-14(13)19)15(28(17,24)25)7-11(23)9-26-3/h5-6,8,11,15,22-23H,7,9-10H2,1-4H3,(H2,20,21)/t11?,15-,18-/m1/s1
InChIKeyFSBKZNQCGLDJOJ-CNLMCJLYSA-N
XLogP0.35
TPSA131.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol with MolForge

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Related Compounds

2-amino-N-(2-hydroxy-3-methoxypropyl)-5-methoxy-N-methylbenzamide
CID 54994939
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CID 103906152
1-(2-fluoro-5-methoxyphenyl)propan-1-one
CID 71322080
2-amino-N-(2-hydroxy-3-methoxypropyl)-4-methoxybenzamide
CID 113305193
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885157
1-(2-fluoro-5-methoxyphenyl)-2-methylpropan-1-one
CID 83388472
2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
CID 81309534
1-(2-fluoro-5-methoxyphenyl)-4,4-dimethylcyclohexan-1-ol
CID 171366570
1-(2-amino-5-methoxyphenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114863532
2-fluoro-4-methoxyaniline
CID 3756383
2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetaldehyde
CID 103395038

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol (CID 137419363) is 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol is COCC(O)C[C@@H]1[C@@](CO)(c2cc(OC)ccc2F)N=C(N)C(C)(C)S1(=O)=O.
What is the InChIKey of 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol?
The InChIKey is FSBKZNQCGLDJOJ-CNLMCJLYSA-N. The full InChI is InChI=1S/C18H27FN2O6S/c1-17(2)16(20)21-18(10-22,13-8-12(27-4)5-6-14(13)19)15(28(17,24)25)7-11(23)9-26-3/h5-6,8,11,15,22-23H,7,9-10H2,1-4H3,(H2,20,21)/t11?,15-,18-/m1/s1.
What are the key properties of 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol?
1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol has a molecular weight of 418.49 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-5-amino-3-(2-fluoro-5-methoxyphenyl)-3-(hydroxymethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-2-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 137419363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).