tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate

C17H21BrF2N2O2S — CID 163693215

IUPACtert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC1C[C@@](C)(c2cc(Br)c(F)cc2F)N=C(NC(=O)OC(C)(C)C)S1
InChIInChI=1S/C17H21BrF2N2O2S/c1-9-8-17(5,10-6-11(18)13(20)7-12(10)19)22-14(25-9)21-15(23)24-16(2,3)4/h6-7,9H,8H2,1-5H3,(H,21,22,23)/t9?,17-/m0/s1
InChIKeyJUTDESMCTHVNPJ-XBPAEFMFSA-N
MW435.33 g/mol
LogP5.35
Rot. Bonds1

About tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate

tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (PubChem CID 163693215) has the molecular formula C17H21BrF2N2O2S and a molecular weight of 435.33 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
PubChem CID163693215
Molecular FormulaC17H21BrF2N2O2S
Molecular Weight435.33 g/mol
Exact Mass434.05
IUPAC Nametert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC1C[C@@](C)(c2cc(Br)c(F)cc2F)N=C(NC(=O)OC(C)(C)C)S1
InChIInChI=1S/C17H21BrF2N2O2S/c1-9-8-17(5,10-6-11(18)13(20)7-12(10)19)22-14(25-9)21-15(23)24-16(2,3)4/h6-7,9H,8H2,1-5H3,(H,21,22,23)/t9?,17-/m0/s1
InChIKeyJUTDESMCTHVNPJ-XBPAEFMFSA-N
XLogP5.35
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 90253336
tert-butyl N-[(4S,6S)-6-(3-bromo-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025358
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 143887366
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(3R)-3-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
tert-butyl N-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylcyclohexa-1,3-dien-1-yl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163482415
tert-butyl N-[(6S)-8a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 70228021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (CID 163693215) is tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is CC1C[C@@](C)(c2cc(Br)c(F)cc2F)N=C(NC(=O)OC(C)(C)C)S1.
What is the InChIKey of tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The InChIKey is JUTDESMCTHVNPJ-XBPAEFMFSA-N. The full InChI is InChI=1S/C17H21BrF2N2O2S/c1-9-8-17(5,10-6-11(18)13(20)7-12(10)19)22-14(25-9)21-15(23)24-16(2,3)4/h6-7,9H,8H2,1-5H3,(H,21,22,23)/t9?,17-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate has a molecular weight of 435.33 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 163693215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).