N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride

C19H16Cl2FN3O2S — CID 3080503

IUPACN-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)CSc1ncc[nH]1)c1ccc(Cl)cc1C(=O)c1ccccc1F.Cl
InChIInChI=1S/C19H15ClFN3O2S.ClH/c1-24(17(25)11-27-19-22-8-9-23-19)16-7-6-12(20)10-14(16)18(26)13-4-2-3-5-15(13)21;/h2-10H,11H2,1H3,(H,22,23);1H
InChIKeyOOZLGHLSORTGQE-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.61
Rot. Bonds6

About N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride

N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride (PubChem CID 3080503) has the molecular formula C19H16Cl2FN3O2S and a molecular weight of 440.33 g/mol. Its IUPAC name is N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
PubChem CID3080503
Molecular FormulaC19H16Cl2FN3O2S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC NameN-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)CSc1ncc[nH]1)c1ccc(Cl)cc1C(=O)c1ccccc1F.Cl
InChIInChI=1S/C19H15ClFN3O2S.ClH/c1-24(17(25)11-27-19-22-8-9-23-19)16-7-6-12(20)10-14(16)18(26)13-4-2-3-5-15(13)21;/h2-10H,11H2,1H3,(H,22,23);1H
InChIKeyOOZLGHLSORTGQE-UHFFFAOYSA-N
XLogP4.61
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The IUPAC name of N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride (CID 3080503) is N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The canonical SMILES for N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride is CN(C(=O)CSc1ncc[nH]1)c1ccc(Cl)cc1C(=O)c1ccccc1F.Cl.
What is the InChIKey of N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The InChIKey is OOZLGHLSORTGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O2S.ClH/c1-24(17(25)11-27-19-22-8-9-23-19)16-7-6-12(20)10-14(16)18(26)13-4-2-3-5-15(13)21;/h2-10H,11H2,1H3,(H,22,23);1H.
What are the key properties of N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride has a molecular weight of 440.33 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride is sourced from PubChem (CID 3080503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).