3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one

C16H13F4N3O2S2 — CID 19438662

IUPAC3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one
SMILESCCC(C)n1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=S)cc21
InChIInChI=1S/C16H13F4N3O2S2/c1-3-7(2)22-10-5-9(8(17)4-11(10)27-15(22)25)23-13(24)6-12(16(18,19)20)21-14(23)26/h4-7H,3H2,1-2H3,(H,21,26)
InChIKeyZYYLKDZIEWLNOB-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.40
Rot. Bonds3

About 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one

3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one (PubChem CID 19438662) has the molecular formula C16H13F4N3O2S2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one
PubChem CID19438662
Molecular FormulaC16H13F4N3O2S2
Molecular Weight419.43 g/mol
Exact Mass419.04
IUPAC Name3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one
SMILESCCC(C)n1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=S)cc21
InChIInChI=1S/C16H13F4N3O2S2/c1-3-7(2)22-10-5-9(8(17)4-11(10)27-15(22)25)23-13(24)6-12(16(18,19)20)21-14(23)26/h4-7H,3H2,1-2H3,(H,21,26)
InChIKeyZYYLKDZIEWLNOB-UHFFFAOYSA-N
XLogP4.40
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one (CID 19438662) is 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one is CCC(C)n1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=S)cc21.
What is the InChIKey of 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one?
The InChIKey is ZYYLKDZIEWLNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O2S2/c1-3-7(2)22-10-5-9(8(17)4-11(10)27-15(22)25)23-13(24)6-12(16(18,19)20)21-14(23)26/h4-7H,3H2,1-2H3,(H,21,26).
What are the key properties of 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one?
3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one has a molecular weight of 419.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-fluoro-5-[4-oxo-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 19438662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).