2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one

C14H10F3N3O2S — CID 22983809

IUPAC2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc2sc(C(F)(F)F)nc12
InChIInChI=1S/C14H10F3N3O2S/c1-6-7(11(21)8-5-18-20(2)12(8)22)3-4-9-10(6)19-13(23-9)14(15,16)17/h3-5,18H,1-2H3
InChIKeyMACBWUOJNQBMNV-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.88
Rot. Bonds2

About 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one

2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one (PubChem CID 22983809) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one
PubChem CID22983809
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc2sc(C(F)(F)F)nc12
InChIInChI=1S/C14H10F3N3O2S/c1-6-7(11(21)8-5-18-20(2)12(8)22)3-4-9-10(6)19-13(23-9)14(15,16)17/h3-5,18H,1-2H3
InChIKeyMACBWUOJNQBMNV-UHFFFAOYSA-N
XLogP2.88
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one (CID 22983809) is 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc2sc(C(F)(F)F)nc12.
What is the InChIKey of 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one?
The InChIKey is MACBWUOJNQBMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-6-7(11(21)8-5-18-20(2)12(8)22)3-4-9-10(6)19-13(23-9)14(15,16)17/h3-5,18H,1-2H3.
What are the key properties of 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one?
2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one has a molecular weight of 341.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one is sourced from PubChem (CID 22983809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).