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

C19H16Cl3N3O2S — CID 3080483

IUPACN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)CSc1ncc[nH]1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl
InChIInChI=1S/C19H15Cl2N3O2S.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
InChIKeyUPYOXEDEHRFKKV-UHFFFAOYSA-N
MW456.78 g/mol
LogP5.12
Rot. Bonds6

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

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride (PubChem CID 3080483) has the molecular formula C19H16Cl3N3O2S and a molecular weight of 456.78 g/mol. Its IUPAC name is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
PubChem CID3080483
Molecular FormulaC19H16Cl3N3O2S
Molecular Weight456.78 g/mol
Exact Mass455.00
IUPAC NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)CSc1ncc[nH]1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl
InChIInChI=1S/C19H15Cl2N3O2S.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
InChIKeyUPYOXEDEHRFKKV-UHFFFAOYSA-N
XLogP5.12
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 18376921
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CID 3053914
CID 3053914
CID 3080479
CID 3080479
CID 3080481
CID 3080481
CID 3080485
CID 3080485
CID 3080492
CID 3080492
CID 3080493
CID 3080493
CID 3080497
CID 3080497
CID 3080498
CID 3080498
CID 3080501
CID 3080501
CID 3080503
CID 3080503

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride (CID 3080483) is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The canonical SMILES for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride is CN(C(=O)CSc1ncc[nH]1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl.
What is the InChIKey of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The InChIKey is UPYOXEDEHRFKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O2S.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-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride has a molecular weight of 456.78 g/mol, XLogP of 5.12, 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-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride is sourced from PubChem (CID 3080483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).