[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone

C17H12Cl2F2N2OS — CID 4100685

IUPAC[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2F2N2OS/c18-12-3-1-10(7-13(12)19)9-25-17-22-5-6-23(17)16(24)11-2-4-14(20)15(21)8-11/h1-4,7-8H,5-6,9H2
InChIKeyQQOUILVVETUCFR-UHFFFAOYSA-N
MW401.27 g/mol
LogP5.02
Rot. Bonds3

About [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone

[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 4100685) has the molecular formula C17H12Cl2F2N2OS and a molecular weight of 401.27 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID4100685
Molecular FormulaC17H12Cl2F2N2OS
Molecular Weight401.27 g/mol
Exact Mass400.00
IUPAC Name[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2F2N2OS/c18-12-3-1-10(7-13(12)19)9-25-17-22-5-6-23(17)16(24)11-2-4-14(20)15(21)8-11/h1-4,7-8H,5-6,9H2
InChIKeyQQOUILVVETUCFR-UHFFFAOYSA-N
XLogP5.02
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone (CID 4100685) is [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is QQOUILVVETUCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N2OS/c18-12-3-1-10(7-13(12)19)9-25-17-22-5-6-23(17)16(24)11-2-4-14(20)15(21)8-11/h1-4,7-8H,5-6,9H2.
What are the key properties of [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone?
[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 401.27 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 4100685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).