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

C13H12BrF2N3O3S — CID 174209701

IUPAC[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1ccn(Cc2ccc(Br)s2)c1=O)=C(F)F
InChIInChI=1S/C13H12BrF2N3O3S/c14-10-2-1-9(23-10)7-19-4-3-18(13(19)22)6-8(11(15)16)5-17-12(20)21/h1-4,17H,5-7H2,(H,20,21)
InChIKeyZFKNSGGJGIWDNJ-UHFFFAOYSA-N
MW408.22 g/mol
LogP2.94
Rot. Bonds6

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

[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (PubChem CID 174209701) 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]carbamic acid.

Molecular Properties

Compound Name[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
PubChem CID174209701
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]carbamic acid
SMILESO=C(O)NCC(Cn1ccn(Cc2ccc(Br)s2)c1=O)=C(F)F
InChIInChI=1S/C13H12BrF2N3O3S/c14-10-2-1-9(23-10)7-19-4-3-18(13(19)22)6-8(11(15)16)5-17-12(20)21/h1-4,17H,5-7H2,(H,20,21)
InChIKeyZFKNSGGJGIWDNJ-UHFFFAOYSA-N
XLogP2.94
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]carbamic acid?
The IUPAC name of [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (CID 174209701) is [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is O=C(O)NCC(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]carbamic acid?
The InChIKey is ZFKNSGGJGIWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O3S/c14-10-2-1-9(23-10)7-19-4-3-18(13(19)22)6-8(11(15)16)5-17-12(20)21/h1-4,17H,5-7H2,(H,20,21).
What are the key properties of [2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid has a molecular weight of 408.22 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]carbamic acid is sourced from PubChem (CID 174209701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).