6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one

C14H8F4N2O2S — CID 18408326

IUPAC6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one
SMILESCn1c(C(F)(F)F)ccc(-c2cc3[nH]c(=O)sc3cc2F)c1=O
InChIInChI=1S/C14H8F4N2O2S/c1-20-11(14(16,17)18)3-2-6(12(20)21)7-4-9-10(5-8(7)15)23-13(22)19-9/h2-5H,1H3,(H,19,22)
InChIKeyNBPDLJAIKMQGAM-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.11
Rot. Bonds1

About 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one

6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one (PubChem CID 18408326) has the molecular formula C14H8F4N2O2S and a molecular weight of 344.29 g/mol. Its IUPAC name is 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one
PubChem CID18408326
Molecular FormulaC14H8F4N2O2S
Molecular Weight344.29 g/mol
Exact Mass344.02
IUPAC Name6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one
SMILESCn1c(C(F)(F)F)ccc(-c2cc3[nH]c(=O)sc3cc2F)c1=O
InChIInChI=1S/C14H8F4N2O2S/c1-20-11(14(16,17)18)3-2-6(12(20)21)7-4-9-10(5-8(7)15)23-13(22)19-9/h2-5H,1H3,(H,19,22)
InChIKeyNBPDLJAIKMQGAM-UHFFFAOYSA-N
XLogP3.11
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one (CID 18408326) is 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one is Cn1c(C(F)(F)F)ccc(-c2cc3[nH]c(=O)sc3cc2F)c1=O.
What is the InChIKey of 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is NBPDLJAIKMQGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2O2S/c1-20-11(14(16,17)18)3-2-6(12(20)21)7-4-9-10(5-8(7)15)23-13(22)19-9/h2-5H,1H3,(H,19,22).
What are the key properties of 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one?
6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 344.29 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 18408326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).