2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

C19H18ClN3O3S — CID 15989810

IUPAC2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-25-16-8-7-14(9-17(16)26-2)22-18(24)11-27-19-21-10-15(23-19)12-3-5-13(20)6-4-12/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyFRKXOSQWQJGKMD-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.48
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 15989810) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID15989810
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-25-16-8-7-14(9-17(16)26-2)22-18(24)11-27-19-21-10-15(23-19)12-3-5-13(20)6-4-12/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyFRKXOSQWQJGKMD-UHFFFAOYSA-N
XLogP4.48
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 15989810) is 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)cc1OC.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is FRKXOSQWQJGKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-25-16-8-7-14(9-17(16)26-2)22-18(24)11-27-19-21-10-15(23-19)12-3-5-13(20)6-4-12/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 403.89 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 15989810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).