tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate

C19H26F2IN3O3S — CID 140846152

IUPACtert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCN=[S@]1(=O)C[C@@](CF)(c2cc(I)ccc2F)N=C(NC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C19H26F2IN3O3S/c1-17(2,3)28-16(26)24-15-18(4,5)29(27,23-6)11-19(10-20,25-15)13-9-12(22)7-8-14(13)21/h7-9H,10-11H2,1-6H3,(H,24,25,26)/t19-,29-/m0/s1
InChIKeyUBNGMZMRDKIRJQ-SLQAJWMNSA-N
MW541.40 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate

tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate (PubChem CID 140846152) has the molecular formula C19H26F2IN3O3S and a molecular weight of 541.40 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate
PubChem CID140846152
Molecular FormulaC19H26F2IN3O3S
Molecular Weight541.40 g/mol
Exact Mass541.07
IUPAC Nametert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCN=[S@]1(=O)C[C@@](CF)(c2cc(I)ccc2F)N=C(NC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C19H26F2IN3O3S/c1-17(2,3)28-16(26)24-15-18(4,5)29(27,23-6)11-19(10-20,25-15)13-9-12(22)7-8-14(13)21/h7-9H,10-11H2,1-6H3,(H,24,25,26)/t19-,29-/m0/s1
InChIKeyUBNGMZMRDKIRJQ-SLQAJWMNSA-N
XLogP4.41
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,5S)-5-(2-fluoro-5-iodophenyl)-2,2,5-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6,7-dihydro-1,4-thiazepin-3-yl]carbamate
CID 155155883
(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 134281752
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 66665357
tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate
CID 140846086
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate
CID 58376930
[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid
CID 122575087
[(3S)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
CID 134281712
4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
CID 86715897
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-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553306
tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate (CID 140846152) is tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate is CN=[S@]1(=O)C[C@@](CF)(c2cc(I)ccc2F)N=C(NC(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate?
The InChIKey is UBNGMZMRDKIRJQ-SLQAJWMNSA-N. The full InChI is InChI=1S/C19H26F2IN3O3S/c1-17(2,3)28-16(26)24-15-18(4,5)29(27,23-6)11-19(10-20,25-15)13-9-12(22)7-8-14(13)21/h7-9H,10-11H2,1-6H3,(H,24,25,26)/t19-,29-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate?
tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate has a molecular weight of 541.40 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate is sourced from PubChem (CID 140846152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).