7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

C16H13ClF3N3O2S — CID 122201934

IUPAC7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESCc1cc(C)n(C(=O)CC2Sc3cc(Cl)cc(C(F)(F)F)c3NC2=O)n1
InChIInChI=1S/C16H13ClF3N3O2S/c1-7-3-8(2)23(22-7)13(24)6-12-15(25)21-14-10(16(18,19)20)4-9(17)5-11(14)26-12/h3-5,12H,6H2,1-2H3,(H,21,25)
InChIKeyWYBXVYUWBSYNRB-UHFFFAOYSA-N
MW403.81 g/mol
LogP4.32
Rot. Bonds2

About 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 122201934) has the molecular formula C16H13ClF3N3O2S and a molecular weight of 403.81 g/mol. Its IUPAC name is 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
PubChem CID122201934
Molecular FormulaC16H13ClF3N3O2S
Molecular Weight403.81 g/mol
Exact Mass403.04
IUPAC Name7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESCc1cc(C)n(C(=O)CC2Sc3cc(Cl)cc(C(F)(F)F)c3NC2=O)n1
InChIInChI=1S/C16H13ClF3N3O2S/c1-7-3-8(2)23(22-7)13(24)6-12-15(25)21-14-10(16(18,19)20)4-9(17)5-11(14)26-12/h3-5,12H,6H2,1-2H3,(H,21,25)
InChIKeyWYBXVYUWBSYNRB-UHFFFAOYSA-N
XLogP4.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (CID 122201934) is 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is Cc1cc(C)n(C(=O)CC2Sc3cc(Cl)cc(C(F)(F)F)c3NC2=O)n1.
What is the InChIKey of 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is WYBXVYUWBSYNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S/c1-7-3-8(2)23(22-7)13(24)6-12-15(25)21-14-10(16(18,19)20)4-9(17)5-11(14)26-12/h3-5,12H,6H2,1-2H3,(H,21,25).
What are the key properties of 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 403.81 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 122201934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).