[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane

C26H21Cl2F3N2OS — CID 89044812

IUPAC[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(Cc1ccc(F)c(F)c1)c1ncc(C(C)(C)c2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H21Cl2F3N2OS/c1-26(2,17-5-10-20(27)21(28)13-17)24-14-32-25(33(24)19-8-6-18(29)7-9-19)35(3,34)15-16-4-11-22(30)23(31)12-16/h4-14H,3,15H2,1-2H3
InChIKeyRIKOXTXKOWGQFZ-UHFFFAOYSA-N
MW537.43 g/mol
LogP7.20
Rot. Bonds6

About [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane

[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane (PubChem CID 89044812) has the molecular formula C26H21Cl2F3N2OS and a molecular weight of 537.43 g/mol. Its IUPAC name is [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane
PubChem CID89044812
Molecular FormulaC26H21Cl2F3N2OS
Molecular Weight537.43 g/mol
Exact Mass536.07
IUPAC Name[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(Cc1ccc(F)c(F)c1)c1ncc(C(C)(C)c2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H21Cl2F3N2OS/c1-26(2,17-5-10-20(27)21(28)13-17)24-14-32-25(33(24)19-8-6-18(29)7-9-19)35(3,34)15-16-4-11-22(30)23(31)12-16/h4-14H,3,15H2,1-2H3
InChIKeyRIKOXTXKOWGQFZ-UHFFFAOYSA-N
XLogP7.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane?
The IUPAC name of [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane (CID 89044812) is [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane?
The canonical SMILES for [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane is C=S(=O)(Cc1ccc(F)c(F)c1)c1ncc(C(C)(C)c2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1.
What is the InChIKey of [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane?
The InChIKey is RIKOXTXKOWGQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2OS/c1-26(2,17-5-10-20(27)21(28)13-17)24-14-32-25(33(24)19-8-6-18(29)7-9-19)35(3,34)15-16-4-11-22(30)23(31)12-16/h4-14H,3,15H2,1-2H3.
What are the key properties of [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane?
[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane has a molecular weight of 537.43 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 89044812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).