tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate

C17H23FN2O5S — CID 155349049

IUPACtert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCNS2(=O)=O
InChIInChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(21)19-10-12(9-18)11-24-14-4-5-15-13(8-14)6-7-20-26(15,22)23/h4-5,8-9,20H,6-7,10-11H2,1-3H3,(H,19,21)/b12-9+
InChIKeyQRJSRKRCYRBHAS-FMIVXFBMSA-N
MW386.45 g/mol
LogP2.28
Rot. Bonds5

About tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 155349049) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID155349049
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Nametert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCNS2(=O)=O
InChIInChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(21)19-10-12(9-18)11-24-14-4-5-15-13(8-14)6-7-20-26(15,22)23/h4-5,8-9,20H,6-7,10-11H2,1-3H3,(H,19,21)/b12-9+
InChIKeyQRJSRKRCYRBHAS-FMIVXFBMSA-N
XLogP2.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 155349049) is tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCNS2(=O)=O.
What is the InChIKey of tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is QRJSRKRCYRBHAS-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(21)19-10-12(9-18)11-24-14-4-5-15-13(8-14)6-7-20-26(15,22)23/h4-5,8-9,20H,6-7,10-11H2,1-3H3,(H,19,21)/b12-9+.
What are the key properties of tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 155349049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).