N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C18H15BrFN3OS — CID 16518035

IUPACN-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc21
InChIInChI=1S/C18H15BrFN3OS/c1-2-9-23-16-6-4-3-5-15(16)22-18(23)25-11-17(24)21-14-8-7-12(19)10-13(14)20/h2-8,10H,1,9,11H2,(H,21,24)
InChIKeyHLAZGZUWLCEZIW-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.85
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 16518035) has the molecular formula C18H15BrFN3OS and a molecular weight of 420.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID16518035
Molecular FormulaC18H15BrFN3OS
Molecular Weight420.31 g/mol
Exact Mass419.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc21
InChIInChI=1S/C18H15BrFN3OS/c1-2-9-23-16-6-4-3-5-15(16)22-18(23)25-11-17(24)21-14-8-7-12(19)10-13(14)20/h2-8,10H,1,9,11H2,(H,21,24)
InChIKeyHLAZGZUWLCEZIW-UHFFFAOYSA-N
XLogP4.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
N-(2-chloro-4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251170
N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504813
N-(2,4-difluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2595690
N-(2-methyl-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16958647
N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251211
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
N-(2,5-dimethylpyrazol-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 51287626
N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126352531
2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 137130162
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869264

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 16518035) is N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc21.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is HLAZGZUWLCEZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3OS/c1-2-9-23-16-6-4-3-5-15(16)22-18(23)25-11-17(24)21-14-8-7-12(19)10-13(14)20/h2-8,10H,1,9,11H2,(H,21,24).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 420.31 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 16518035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).