5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid

C16H20FN3O5S2 — CID 144610257

IUPAC5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
SMILESC=C[C@@]1(c2sc(C(=O)O)cc2F)CS(=O)N(C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C16H20FN3O5S2/c1-6-16(11-9(17)7-10(26-11)12(21)22)8-27(24)20(5)13(19-16)18-14(23)25-15(2,3)4/h6-7H,1,8H2,2-5H3,(H,21,22)(H,18,19,23)/t16-,27?/m0/s1
InChIKeyCHZPQPXRJQAAHZ-CJKOFORZSA-N
MW417.48 g/mol
LogP2.46
Rot. Bonds3

About 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid

5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid (PubChem CID 144610257) has the molecular formula C16H20FN3O5S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
PubChem CID144610257
Molecular FormulaC16H20FN3O5S2
Molecular Weight417.48 g/mol
Exact Mass417.08
IUPAC Name5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
SMILESC=C[C@@]1(c2sc(C(=O)O)cc2F)CS(=O)N(C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C16H20FN3O5S2/c1-6-16(11-9(17)7-10(26-11)12(21)22)8-27(24)20(5)13(19-16)18-14(23)25-15(2,3)4/h6-7H,1,8H2,2-5H3,(H,21,22)(H,18,19,23)/t16-,27?/m0/s1
InChIKeyCHZPQPXRJQAAHZ-CJKOFORZSA-N
XLogP2.46
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid (CID 144610257) is 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid is C=C[C@@]1(c2sc(C(=O)O)cc2F)CS(=O)N(C)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
The InChIKey is CHZPQPXRJQAAHZ-CJKOFORZSA-N. The full InChI is InChI=1S/C16H20FN3O5S2/c1-6-16(11-9(17)7-10(26-11)12(21)22)8-27(24)20(5)13(19-16)18-14(23)25-15(2,3)4/h6-7H,1,8H2,2-5H3,(H,21,22)(H,18,19,23)/t16-,27?/m0/s1.
What are the key properties of 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid has a molecular weight of 417.48 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-5-ethenyl-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 144610257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).