(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C16H17FN2O2S — CID 155325686

IUPAC(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1cnc(F)c1C(=O)OC(C)(C)C=S
InChIInChI=1S/C16H17FN2O2S/c1-11(12-7-5-4-6-8-12)19-10-18-14(17)13(19)15(20)21-16(2,3)9-22/h4-11H,1-3H3/t11-/m1/s1
InChIKeyITRAZOQGJJCZIN-LLVKDONJSA-N
MW320.39 g/mol
LogP3.57
Rot. Bonds5

About (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325686) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325686
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1cnc(F)c1C(=O)OC(C)(C)C=S
InChIInChI=1S/C16H17FN2O2S/c1-11(12-7-5-4-6-8-12)19-10-18-14(17)13(19)15(20)21-16(2,3)9-22/h4-11H,1-3H3/t11-/m1/s1
InChIKeyITRAZOQGJJCZIN-LLVKDONJSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325686) is (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C[C@H](c1ccccc1)n1cnc(F)c1C(=O)OC(C)(C)C=S.
What is the InChIKey of (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is ITRAZOQGJJCZIN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-11(12-7-5-4-6-8-12)19-10-18-14(17)13(19)15(20)21-16(2,3)9-22/h4-11H,1-3H3/t11-/m1/s1.
What are the key properties of (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).