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

C15H20FN3O5S2 — CID 123724736

IUPAC5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=NC(C)(c2sc(C(=O)O)cc2F)CS1=O
InChIInChI=1S/C15H20FN3O5S2/c1-14(2,3)24-13(22)17-12-18-15(4,7-26(23)19(12)5)10-8(16)6-9(25-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22)
InChIKeyUBALSTSIQRIESV-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.29
Rot. Bonds2

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

5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid (PubChem CID 123724736) has the molecular formula C15H20FN3O5S2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
PubChem CID123724736
Molecular FormulaC15H20FN3O5S2
Molecular Weight405.47 g/mol
Exact Mass405.08
IUPAC Name5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=NC(C)(c2sc(C(=O)O)cc2F)CS1=O
InChIInChI=1S/C15H20FN3O5S2/c1-14(2,3)24-13(22)17-12-18-15(4,7-26(23)19(12)5)10-8(16)6-9(25-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22)
InChIKeyUBALSTSIQRIESV-UHFFFAOYSA-N
XLogP2.29
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-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-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid (CID 123724736) is 5-[2,5-dimethyl-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-[2,5-dimethyl-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-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid is CN1C(NC(=O)OC(C)(C)C)=NC(C)(c2sc(C(=O)O)cc2F)CS1=O.
What is the InChIKey of 5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
The InChIKey is UBALSTSIQRIESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O5S2/c1-14(2,3)24-13(22)17-12-18-15(4,7-26(23)19(12)5)10-8(16)6-9(25-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22).
What are the key properties of 5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
5-[2,5-dimethyl-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 405.47 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-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 123724736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).