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

C21H17ClN4O2S2 — CID 15945475

IUPAC2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H17ClN4O2S2/c1-28-16-8-4-13(5-9-16)18-20(30-12-17(27)24-21-23-10-11-29-21)26-19(25-18)14-2-6-15(22)7-3-14/h2-11H,12H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyXGZYNMMTQFMVKI-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.59
Rot. Bonds7

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

2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 15945475) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID15945475
Molecular FormulaC21H17ClN4O2S2
Molecular Weight456.98 g/mol
Exact Mass456.05
IUPAC Name2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H17ClN4O2S2/c1-28-16-8-4-13(5-9-16)18-20(30-12-17(27)24-21-23-10-11-29-21)26-19(25-18)14-2-6-15(22)7-3-14/h2-11H,12H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyXGZYNMMTQFMVKI-UHFFFAOYSA-N
XLogP5.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 15945475) is 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XGZYNMMTQFMVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c1-28-16-8-4-13(5-9-16)18-20(30-12-17(27)24-21-23-10-11-29-21)26-19(25-18)14-2-6-15(22)7-3-14/h2-11H,12H2,1H3,(H,25,26)(H,23,24,27).
What are the key properties of 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 456.98 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 15945475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).