N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide

C19H13F3N4O2S — CID 86839354

IUPACN-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESO=C1CSc2ccc(NC(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3)cc2N1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)16-7-8-26(25-16)13-4-1-11(2-5-13)18(28)23-12-3-6-15-14(9-12)24-17(27)10-29-15/h1-9H,10H2,(H,23,28)(H,24,27)
InChIKeyJHRWHBLXIIKPOF-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.19
Rot. Bonds3

About N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide

N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 86839354) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID86839354
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC NameN-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESO=C1CSc2ccc(NC(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3)cc2N1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)16-7-8-26(25-16)13-4-1-11(2-5-13)18(28)23-12-3-6-15-14(9-12)24-17(27)10-29-15/h1-9H,10H2,(H,23,28)(H,24,27)
InChIKeyJHRWHBLXIIKPOF-UHFFFAOYSA-N
XLogP4.19
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 86839354) is N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide is O=C1CSc2ccc(NC(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3)cc2N1.
What is the InChIKey of N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is JHRWHBLXIIKPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c20-19(21,22)16-7-8-26(25-16)13-4-1-11(2-5-13)18(28)23-12-3-6-15-14(9-12)24-17(27)10-29-15/h1-9H,10H2,(H,23,28)(H,24,27).
What are the key properties of N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 418.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 86839354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).