N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C13H11F3N4O2S — CID 146123314

IUPACN-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C13H11F3N4O2S/c14-13(15,16)9-4-5-20(19-9)6-10(22)18-12-17-7-2-1-3-8(21)11(7)23-12/h4-5H,1-3,6H2,(H,17,18,22)
InChIKeyXMQVDXMRCRMHRL-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.52
Rot. Bonds3

About N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 146123314) has the molecular formula C13H11F3N4O2S and a molecular weight of 344.32 g/mol. Its IUPAC name is N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID146123314
Molecular FormulaC13H11F3N4O2S
Molecular Weight344.32 g/mol
Exact Mass344.06
IUPAC NameN-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C13H11F3N4O2S/c14-13(15,16)9-4-5-20(19-9)6-10(22)18-12-17-7-2-1-3-8(21)11(7)23-12/h4-5H,1-3,6H2,(H,17,18,22)
InChIKeyXMQVDXMRCRMHRL-UHFFFAOYSA-N
XLogP2.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 146123314) is N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)Nc1nc2c(s1)C(=O)CCC2.
What is the InChIKey of N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is XMQVDXMRCRMHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2S/c14-13(15,16)9-4-5-20(19-9)6-10(22)18-12-17-7-2-1-3-8(21)11(7)23-12/h4-5H,1-3,6H2,(H,17,18,22).
What are the key properties of N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 344.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 146123314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).