2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one

C33H38Cl4N4OS2 — CID 21147120

IUPAC2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one
SMILESCC(C)c1nc(C(C)(C)C(=O)C(C)(C)c2nc(C(C)C)c(Sc3cc(Cl)cc(Cl)c3)n2C)n(C)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H38Cl4N4OS2/c1-17(2)25-27(43-23-13-19(34)11-20(35)14-23)40(9)30(38-25)32(5,6)29(42)33(7,8)31-39-26(18(3)4)28(41(31)10)44-24-15-21(36)12-22(37)16-24/h11-18H,1-10H3
InChIKeyDTLKGKXLPMXLQP-UHFFFAOYSA-N
MW712.64 g/mol
LogP11.14
Rot. Bonds10

About 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one

2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one (PubChem CID 21147120) has the molecular formula C33H38Cl4N4OS2 and a molecular weight of 712.64 g/mol. Its IUPAC name is 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one
PubChem CID21147120
Molecular FormulaC33H38Cl4N4OS2
Molecular Weight712.64 g/mol
Exact Mass710.12
IUPAC Name2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one
SMILESCC(C)c1nc(C(C)(C)C(=O)C(C)(C)c2nc(C(C)C)c(Sc3cc(Cl)cc(Cl)c3)n2C)n(C)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H38Cl4N4OS2/c1-17(2)25-27(43-23-13-19(34)11-20(35)14-23)40(9)30(38-25)32(5,6)29(42)33(7,8)31-39-26(18(3)4)28(41(31)10)44-24-15-21(36)12-22(37)16-24/h11-18H,1-10H3
InChIKeyDTLKGKXLPMXLQP-UHFFFAOYSA-N
XLogP11.14
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.64
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one?
The IUPAC name of 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one (CID 21147120) is 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one.
What is the SMILES notation for 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one?
The canonical SMILES for 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one is CC(C)c1nc(C(C)(C)C(=O)C(C)(C)c2nc(C(C)C)c(Sc3cc(Cl)cc(Cl)c3)n2C)n(C)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one?
The InChIKey is DTLKGKXLPMXLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl4N4OS2/c1-17(2)25-27(43-23-13-19(34)11-20(35)14-23)40(9)30(38-25)32(5,6)29(42)33(7,8)31-39-26(18(3)4)28(41(31)10)44-24-15-21(36)12-22(37)16-24/h11-18H,1-10H3.
What are the key properties of 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one?
2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one has a molecular weight of 712.64 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one is sourced from PubChem (CID 21147120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).