methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate

C15H17BrF2N2O2S — CID 118884919

IUPACmethyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate
SMILESCOC(=O)[C@@]1(C)SC(N)=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]1C
InChIInChI=1S/C15H17BrF2N2O2S/c1-8-14(2,12(21)22-3)23-13(19)20-15(8,7-17)10-6-9(16)4-5-11(10)18/h4-6,8H,7H2,1-3H3,(H2,19,20)/t8-,14+,15+/m1/s1
InChIKeyLPWNEDSCQOASES-YIUPMNOESA-N
MW407.28 g/mol
LogP3.38
Rot. Bonds3

About methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate

methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate (PubChem CID 118884919) has the molecular formula C15H17BrF2N2O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate
PubChem CID118884919
Molecular FormulaC15H17BrF2N2O2S
Molecular Weight407.28 g/mol
Exact Mass406.02
IUPAC Namemethyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate
SMILESCOC(=O)[C@@]1(C)SC(N)=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]1C
InChIInChI=1S/C15H17BrF2N2O2S/c1-8-14(2,12(21)22-3)23-13(19)20-15(8,7-17)10-6-9(16)4-5-11(10)18/h4-6,8H,7H2,1-3H3,(H2,19,20)/t8-,14+,15+/m1/s1
InChIKeyLPWNEDSCQOASES-YIUPMNOESA-N
XLogP3.38
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118866027
(E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid
CID 135141709
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(4S,5S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488369
[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 126486662
(6S)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-amine
CID 67025525
(4S,5S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 126488035
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(propan-2-yloxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488083
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
CID 130435119
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145015765
methyl 1-(5-bromo-2-fluorobenzoyl)cyclopropane-1-carboxylate
CID 116922178

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate (CID 118884919) is methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate is COC(=O)[C@@]1(C)SC(N)=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]1C.
What is the InChIKey of methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The InChIKey is LPWNEDSCQOASES-YIUPMNOESA-N. The full InChI is InChI=1S/C15H17BrF2N2O2S/c1-8-14(2,12(21)22-3)23-13(19)20-15(8,7-17)10-6-9(16)4-5-11(10)18/h4-6,8H,7H2,1-3H3,(H2,19,20)/t8-,14+,15+/m1/s1.
What are the key properties of methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate has a molecular weight of 407.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 118884919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).