[4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid

C16H18BrFN2O2S — CID 118866602

IUPAC[4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC1(c2cc(Br)ccc2F)C=CSC(N(C(=O)O)C(C)(C)C)=N1
InChIInChI=1S/C16H18BrFN2O2S/c1-15(2,3)20(14(21)22)13-19-16(4,7-8-23-13)11-9-10(17)5-6-12(11)18/h5-9H,1-4H3,(H,21,22)
InChIKeyUIMBAORFGAEUDP-UHFFFAOYSA-N
MW401.30 g/mol
LogP5.20
Rot. Bonds1

About [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid

[4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 118866602) has the molecular formula C16H18BrFN2O2S and a molecular weight of 401.30 g/mol. Its IUPAC name is [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID118866602
Molecular FormulaC16H18BrFN2O2S
Molecular Weight401.30 g/mol
Exact Mass400.03
IUPAC Name[4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC1(c2cc(Br)ccc2F)C=CSC(N(C(=O)O)C(C)(C)C)=N1
InChIInChI=1S/C16H18BrFN2O2S/c1-15(2,3)20(14(21)22)13-19-16(4,7-8-23-13)11-9-10(17)5-6-12(11)18/h5-9H,1-4H3,(H,21,22)
InChIKeyUIMBAORFGAEUDP-UHFFFAOYSA-N
XLogP5.20
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid
CID 118865961
[4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid
CID 118871896
(4-bromo-2-fluorophenyl)-tert-butylcarbamic acid
CID 66589257
[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
CID 118866564
(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
CID 67311856
methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate
CID 118866835
[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279726
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67278831
tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70258934
[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279316
[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279571

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid (CID 118866602) is [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid is CC1(c2cc(Br)ccc2F)C=CSC(N(C(=O)O)C(C)(C)C)=N1.
What is the InChIKey of [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is UIMBAORFGAEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O2S/c1-15(2,3)20(14(21)22)13-19-16(4,7-8-23-13)11-9-10(17)5-6-12(11)18/h5-9H,1-4H3,(H,21,22).
What are the key properties of [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid?
[4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 401.30 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 118866602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).