2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate

C22H23Cl2N3O2S — CID 22130544

IUPAC2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
SMILESCC(=O)OCCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccn1
InChIInChI=1S/C22H23Cl2N3O2S/c1-14(2)21-22(30-19-11-16(23)10-17(24)12-19)27(13-18-6-4-5-8-25-18)20(26-21)7-9-29-15(3)28/h4-6,8,10-12,14H,7,9,13H2,1-3H3
InChIKeyVMOHCDNDAJGZKG-UHFFFAOYSA-N
MW464.42 g/mol
LogP6.01
Rot. Bonds8

About 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate

2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate (PubChem CID 22130544) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
PubChem CID22130544
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
SMILESCC(=O)OCCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccn1
InChIInChI=1S/C22H23Cl2N3O2S/c1-14(2)21-22(30-19-11-16(23)10-17(24)12-19)27(13-18-6-4-5-8-25-18)20(26-21)7-9-29-15(3)28/h4-6,8,10-12,14H,7,9,13H2,1-3H3
InChIKeyVMOHCDNDAJGZKG-UHFFFAOYSA-N
XLogP6.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate?
The IUPAC name of 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate (CID 22130544) is 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate is CC(=O)OCCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccn1.
What is the InChIKey of 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate?
The InChIKey is VMOHCDNDAJGZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-14(2)21-22(30-19-11-16(23)10-17(24)12-19)27(13-18-6-4-5-8-25-18)20(26-21)7-9-29-15(3)28/h4-6,8,10-12,14H,7,9,13H2,1-3H3.
What are the key properties of 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate?
2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate has a molecular weight of 464.42 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate is sourced from PubChem (CID 22130544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).