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

C18H21FN2O4S2 — CID 170972360

IUPACtert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)CS(=O)(=O)c1cccc(-c2nccs2)c1
InChIInChI=1S/C18H21FN2O4S2/c1-18(2,3)25-17(22)21-11-13(10-19)12-27(23,24)15-6-4-5-14(9-15)16-20-7-8-26-16/h4-10H,11-12H2,1-3H3,(H,21,22)/b13-10+
InChIKeyXPBJFSBTXOGOFI-JLHYYAGUSA-N
MW412.51 g/mol
LogP3.96
Rot. Bonds6

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

tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate (PubChem CID 170972360) has the molecular formula C18H21FN2O4S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
PubChem CID170972360
Molecular FormulaC18H21FN2O4S2
Molecular Weight412.51 g/mol
Exact Mass412.09
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)CS(=O)(=O)c1cccc(-c2nccs2)c1
InChIInChI=1S/C18H21FN2O4S2/c1-18(2,3)25-17(22)21-11-13(10-19)12-27(23,24)15-6-4-5-14(9-15)16-20-7-8-26-16/h4-10H,11-12H2,1-3H3,(H,21,22)/b13-10+
InChIKeyXPBJFSBTXOGOFI-JLHYYAGUSA-N
XLogP3.96
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
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tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
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tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
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tert-butyl N-[(E)-3-fluoro-2-[(2-pyridin-4-ylquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate
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tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
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4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
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tert-butyl N-[3-(1,3-thiazol-2-yl)prop-2-enyl]carbamate
CID 169466870
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate (CID 170972360) is tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)CS(=O)(=O)c1cccc(-c2nccs2)c1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate?
The InChIKey is XPBJFSBTXOGOFI-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H21FN2O4S2/c1-18(2,3)25-17(22)21-11-13(10-19)12-27(23,24)15-6-4-5-14(9-15)16-20-7-8-26-16/h4-10H,11-12H2,1-3H3,(H,21,22)/b13-10+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate has a molecular weight of 412.51 g/mol, XLogP of 3.96, 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-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 170972360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).