tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate

C16H18BrFN2O3S — CID 162496719

IUPACtert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2nc(Br)sc2c1
InChIInChI=1S/C16H18BrFN2O3S/c1-16(2,3)23-15(21)19-8-10(7-18)9-22-11-4-5-12-13(6-11)24-14(17)20-12/h4-7H,8-9H2,1-3H3,(H,19,21)/b10-7+
InChIKeyTUIHJSFUFIYSEG-JXMROGBWSA-N
MW417.30 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 162496719) has the molecular formula C16H18BrFN2O3S and a molecular weight of 417.30 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID162496719
Molecular FormulaC16H18BrFN2O3S
Molecular Weight417.30 g/mol
Exact Mass416.02
IUPAC Nametert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2nc(Br)sc2c1
InChIInChI=1S/C16H18BrFN2O3S/c1-16(2,3)23-15(21)19-8-10(7-18)9-22-11-4-5-12-13(6-11)24-14(17)20-12/h4-7H,8-9H2,1-3H3,(H,19,21)/b10-7+
InChIKeyTUIHJSFUFIYSEG-JXMROGBWSA-N
XLogP4.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(E)-2-[[2-(benzenesulfonamido)quinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
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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-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
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tert-butyl N-[(E)-3-fluoro-2-[(2-oxoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 162496719) is tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2nc(Br)sc2c1.
What is the InChIKey of tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is TUIHJSFUFIYSEG-JXMROGBWSA-N. The full InChI is InChI=1S/C16H18BrFN2O3S/c1-16(2,3)23-15(21)19-8-10(7-18)9-22-11-4-5-12-13(6-11)24-14(17)20-12/h4-7H,8-9H2,1-3H3,(H,19,21)/b10-7+.
What are the key properties of tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 417.30 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 162496719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).