[5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone

C18H16ClN3OS — CID 3080485

IUPAC[5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NCCSc1ncc[nH]1
InChIInChI=1S/C18H16ClN3OS/c19-14-6-7-16(20-10-11-24-18-21-8-9-22-18)15(12-14)17(23)13-4-2-1-3-5-13/h1-9,12,20H,10-11H2,(H,21,22)
InChIKeyWNSQHSJRTWQNFK-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.50
Rot. Bonds7

About [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone

[5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone (PubChem CID 3080485) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone
PubChem CID3080485
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name[5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NCCSc1ncc[nH]1
InChIInChI=1S/C18H16ClN3OS/c19-14-6-7-16(20-10-11-24-18-21-8-9-22-18)15(12-14)17(23)13-4-2-1-3-5-13/h1-9,12,20H,10-11H2,(H,21,22)
InChIKeyWNSQHSJRTWQNFK-UHFFFAOYSA-N
XLogP4.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]-1-ethanone
CID 3755487
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2081636
N-[1-(4-Acetyl-benzyl)-piperidin-4-yl]-5-chloro-2-[(3H-imidazol-4-ylmethyl)-amino]-benzamide
CID 44403548
Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-(1H-imidazol-2-ylthio)-, monohydrochloride
CID 3080479
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-2-(1H-imidazol-2-ylthio)-, monohydrochloride
CID 3080481
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-2-(1H-imidazol-2-ylthio)-N-methyl-, monohydrochloride
CID 3080483
Acetamide, N-(2-benzoylphenyl)-2-(1H-imidazol-2-ylthio)-N-methyl-
CID 3080492
Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-(1H-imidazol-2-ylthio)-N-methyl-, monohydrochloride
CID 3080493
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-2-((1-ethyl-1H-imidazol-2-yl)thio)-N-methyl-, monohydrochloride
CID 3080498
Acetamide, N-(4-chloro-2-(2-fluorobenzoyl)phenyl)-2-(1H-imidazol-2-ylthio)-N-methyl-, monohydrochloride
CID 3080503
N-(2-benzoyl-4-chlorophenyl)-2-imidazol-1-yl-2-phenylacetamide
CID 52916387
[5-chloro-2-(1H-imidazol-1-yl)phenyl](phenyl)methanone
CID 14357877

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone (CID 3080485) is [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)ccc1NCCSc1ncc[nH]1.
What is the InChIKey of [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone?
The InChIKey is WNSQHSJRTWQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-14-6-7-16(20-10-11-24-18-21-8-9-22-18)15(12-14)17(23)13-4-2-1-3-5-13/h1-9,12,20H,10-11H2,(H,21,22).
What are the key properties of [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone?
[5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone has a molecular weight of 357.87 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 3080485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).