2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide

C17H16BrFN2OS — CID 19630501

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CSCc1ccccc1Br)c1ccc(F)cc1
InChIInChI=1S/C17H16BrFN2OS/c1-12(13-6-8-15(19)9-7-13)20-21-17(22)11-23-10-14-4-2-3-5-16(14)18/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyVWYIFHWRLFQTLX-UHFFFAOYSA-N
MW395.30 g/mol
LogP4.36
Rot. Bonds6

About 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide (PubChem CID 19630501) has the molecular formula C17H16BrFN2OS and a molecular weight of 395.30 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
PubChem CID19630501
Molecular FormulaC17H16BrFN2OS
Molecular Weight395.30 g/mol
Exact Mass394.02
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CSCc1ccccc1Br)c1ccc(F)cc1
InChIInChI=1S/C17H16BrFN2OS/c1-12(13-6-8-15(19)9-7-13)20-21-17(22)11-23-10-14-4-2-3-5-16(14)18/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyVWYIFHWRLFQTLX-UHFFFAOYSA-N
XLogP4.36
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135627874
2-[(3-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 94837778
2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 94863296
methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124539793
N,N'-bis[1-(4-fluorophenyl)ethylideneamino]octanediamide
CID 4172268
2-(4-chlorophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 4646464
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3-phenylsulfanylpropanamide
CID 94837920
2-(4-fluorophenyl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135472799
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 5153048
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 6022107
N-[1-(4-bromophenyl)ethylideneamino]-2-(4-fluoroanilino)acetamide
CID 3461885
N-[1-(4-bromophenyl)ethylideneamino]-2-phenylacetamide
CID 780756

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide (CID 19630501) is 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSCc1ccccc1Br)c1ccc(F)cc1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide?
The InChIKey is VWYIFHWRLFQTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2OS/c1-12(13-6-8-15(19)9-7-13)20-21-17(22)11-23-10-14-4-2-3-5-16(14)18/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide has a molecular weight of 395.30 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 19630501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).