[(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol

C22H22F2N4O3S — CID 154601210

IUPAC[(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol
SMILES[C-]#[N+]c1ccc(/C(F)=C/c2ccc(F)c([C@@]3(CO)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3C)c2)nc1
InChIInChI=1S/C22H22F2N4O3S/c1-13-22(12-29,28-20(25)21(2,3)32(13,30)31)16-9-14(5-7-17(16)23)10-18(24)19-8-6-15(26-4)11-27-19/h5-11,13,29H,12H2,1-3H3,(H2,25,28)/b18-10-/t13-,22+/m1/s1
InChIKeyQAASCWARZNGYOD-UKCAQPNUSA-N
MW460.51 g/mol
LogP3.38
Rot. Bonds4

About [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol

[(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol (PubChem CID 154601210) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol
PubChem CID154601210
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name[(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol
SMILES[C-]#[N+]c1ccc(/C(F)=C/c2ccc(F)c([C@@]3(CO)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3C)c2)nc1
InChIInChI=1S/C22H22F2N4O3S/c1-13-22(12-29,28-20(25)21(2,3)32(13,30)31)16-9-14(5-7-17(16)23)10-18(24)19-8-6-15(26-4)11-27-19/h5-11,13,29H,12H2,1-3H3,(H2,25,28)/b18-10-/t13-,22+/m1/s1
InChIKeyQAASCWARZNGYOD-UKCAQPNUSA-N
XLogP3.38
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone
CID 140892503
tert-butyl N-[(4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154587014
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126301
(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
CID 154587009
(5R)-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126437
(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide
CID 162008721
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135125833
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
(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126134
3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524391
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125803
6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135126429

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol?
The IUPAC name of [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol (CID 154601210) is [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol.
What is the SMILES notation for [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol?
The canonical SMILES for [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol is [C-]#[N+]c1ccc(/C(F)=C/c2ccc(F)c([C@@]3(CO)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3C)c2)nc1.
What is the InChIKey of [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol?
The InChIKey is QAASCWARZNGYOD-UKCAQPNUSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-13-22(12-29,28-20(25)21(2,3)32(13,30)31)16-9-14(5-7-17(16)23)10-18(24)19-8-6-15(26-4)11-27-19/h5-11,13,29H,12H2,1-3H3,(H2,25,28)/b18-10-/t13-,22+/m1/s1.
What are the key properties of [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol?
[(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol has a molecular weight of 460.51 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol is sourced from PubChem (CID 154601210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).