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

C22H19FN4O2S2 — CID 2135777

IUPAC2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIInChI=1S/C22H19FN4O2S2/c1-2-29-17-9-5-15(6-10-17)20-26-19(14-3-7-16(23)8-4-14)21(27-20)31-13-18(28)25-22-24-11-12-30-22/h3-12H,2,13H2,1H3,(H,26,27)(H,24,25,28)
InChIKeyLLZRPFKVHFDCHE-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.47
Rot. Bonds8

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

2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2135777) has the molecular formula C22H19FN4O2S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2135777
Molecular FormulaC22H19FN4O2S2
Molecular Weight454.55 g/mol
Exact Mass454.09
IUPAC Name2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIInChI=1S/C22H19FN4O2S2/c1-2-29-17-9-5-15(6-10-17)20-26-19(14-3-7-16(23)8-4-14)21(27-20)31-13-18(28)25-22-24-11-12-30-22/h3-12H,2,13H2,1H3,(H,26,27)(H,24,25,28)
InChIKeyLLZRPFKVHFDCHE-UHFFFAOYSA-N
XLogP5.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2135777) is 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCOc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(F)cc3)[nH]2)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is LLZRPFKVHFDCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S2/c1-2-29-17-9-5-15(6-10-17)20-26-19(14-3-7-16(23)8-4-14)21(27-20)31-13-18(28)25-22-24-11-12-30-22/h3-12H,2,13H2,1H3,(H,26,27)(H,24,25,28).
What are the key properties of 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 454.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2135777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).