[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate

C13H12BrF2N3O3S — CID 175499480

IUPAC[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate
SMILESNC(=O)OCC(Cn1ccn(Cc2ccc(Br)s2)c1=O)=C(F)F
InChIInChI=1S/C13H12BrF2N3O3S/c14-10-2-1-9(23-10)6-19-4-3-18(13(19)21)5-8(11(15)16)7-22-12(17)20/h1-4H,5-7H2,(H2,17,20)
InChIKeyBEUQORYOIPCGIV-UHFFFAOYSA-N
MW408.22 g/mol
LogP2.77
Rot. Bonds6

About [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate

[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate (PubChem CID 175499480) has the molecular formula C13H12BrF2N3O3S and a molecular weight of 408.22 g/mol. Its IUPAC name is [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate.

Molecular Properties

Compound Name[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate
PubChem CID175499480
Molecular FormulaC13H12BrF2N3O3S
Molecular Weight408.22 g/mol
Exact Mass406.98
IUPAC Name[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate
SMILESNC(=O)OCC(Cn1ccn(Cc2ccc(Br)s2)c1=O)=C(F)F
InChIInChI=1S/C13H12BrF2N3O3S/c14-10-2-1-9(23-10)6-19-4-3-18(13(19)21)5-8(11(15)16)7-22-12(17)20/h1-4H,5-7H2,(H2,17,20)
InChIKeyBEUQORYOIPCGIV-UHFFFAOYSA-N
XLogP2.77
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate?
The IUPAC name of [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate (CID 175499480) is [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate.
What is the SMILES notation for [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate?
The canonical SMILES for [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate is NC(=O)OCC(Cn1ccn(Cc2ccc(Br)s2)c1=O)=C(F)F.
What is the InChIKey of [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate?
The InChIKey is BEUQORYOIPCGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O3S/c14-10-2-1-9(23-10)6-19-4-3-18(13(19)21)5-8(11(15)16)7-22-12(17)20/h1-4H,5-7H2,(H2,17,20).
What are the key properties of [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate?
[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate has a molecular weight of 408.22 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate is sourced from PubChem (CID 175499480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).