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

C18H14Cl3N3O2S — CID 3080481

IUPACN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
SMILESCl.O=C(CSc1ncc[nH]1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C18H13Cl2N3O2S.ClH/c19-11-5-6-15(23-16(24)10-26-18-21-7-8-22-18)13(9-11)17(25)12-3-1-2-4-14(12)20;/h1-9H,10H2,(H,21,22)(H,23,24);1H
InChIKeyAWFCWYRCJXMNTQ-UHFFFAOYSA-N
MW442.76 g/mol
LogP5.10
Rot. Bonds6

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

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride (PubChem CID 3080481) has the molecular formula C18H14Cl3N3O2S and a molecular weight of 442.76 g/mol. Its IUPAC name is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
PubChem CID3080481
Molecular FormulaC18H14Cl3N3O2S
Molecular Weight442.76 g/mol
Exact Mass440.99
IUPAC NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
SMILESCl.O=C(CSc1ncc[nH]1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C18H13Cl2N3O2S.ClH/c19-11-5-6-15(23-16(24)10-26-18-21-7-8-22-18)13(9-11)17(25)12-3-1-2-4-14(12)20;/h1-9H,10H2,(H,21,22)(H,23,24);1H
InChIKeyAWFCWYRCJXMNTQ-UHFFFAOYSA-N
XLogP5.10
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride?
The IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride (CID 3080481) is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride?
The canonical SMILES for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride is Cl.O=C(CSc1ncc[nH]1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride?
The InChIKey is AWFCWYRCJXMNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S.ClH/c19-11-5-6-15(23-16(24)10-26-18-21-7-8-22-18)13(9-11)17(25)12-3-1-2-4-14(12)20;/h1-9H,10H2,(H,21,22)(H,23,24);1H.
What are the key properties of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride?
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride has a molecular weight of 442.76 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 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)acetamide;hydrochloride is sourced from PubChem (CID 3080481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).