tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate

C19H23FN2O4S2 — CID 170972364

IUPACtert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
SMILESCc1ncc(-c2cccc(S(=O)(=O)C/C(=C/F)CNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C19H23FN2O4S2/c1-13-21-11-17(27-13)15-6-5-7-16(8-15)28(24,25)12-14(9-20)10-22-18(23)26-19(2,3)4/h5-9,11H,10,12H2,1-4H3,(H,22,23)/b14-9+
InChIKeyGOGYBKLTSVDUJY-NTEUORMPSA-N
MW426.54 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate (PubChem CID 170972364) has the molecular formula C19H23FN2O4S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
PubChem CID170972364
Molecular FormulaC19H23FN2O4S2
Molecular Weight426.54 g/mol
Exact Mass426.11
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
SMILESCc1ncc(-c2cccc(S(=O)(=O)C/C(=C/F)CNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C19H23FN2O4S2/c1-13-21-11-17(27-13)15-6-5-7-16(8-15)28(24,25)12-14(9-20)10-22-18(23)26-19(2,3)4/h5-9,11H,10,12H2,1-4H3,(H,22,23)/b14-9+
InChIKeyGOGYBKLTSVDUJY-NTEUORMPSA-N
XLogP4.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-Methylsulfonylphenyl)-1,3-thiazol-2-yl]methanamine
CID 155549747
Tert-butyl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71656960
Tert-butyl 4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 118427041
Tert-butyl ((2-(4-fluorophenyl)thiazol-5-yl)methyl)carbamate
CID 126719545
tert-butyl N-[[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methyl]carbamate
CID 141671541
tert-butyl N-[[5-[[3-(3-fluorophenyl)-5-methylsulfonylphenyl]-methylidene-oxo-lambda6-sulfanyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 141720468
Tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 155368864
tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
CID 170972360
(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine
CID 170972367
[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
CID 174215746
[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
CID 174215749
[3-Fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
CID 174215789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate (CID 170972364) is tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate is Cc1ncc(-c2cccc(S(=O)(=O)C/C(=C/F)CNC(=O)OC(C)(C)C)c2)s1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate?
The InChIKey is GOGYBKLTSVDUJY-NTEUORMPSA-N. The full InChI is InChI=1S/C19H23FN2O4S2/c1-13-21-11-17(27-13)15-6-5-7-16(8-15)28(24,25)12-14(9-20)10-22-18(23)26-19(2,3)4/h5-9,11H,10,12H2,1-4H3,(H,22,23)/b14-9+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate has a molecular weight of 426.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 170972364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).