3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide

C23H16F3N3O3S — CID 26289464

IUPAC3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2N1
InChIInChI=1S/C23H16F3N3O3S/c24-23(25,26)15-4-2-6-17(11-15)28-21(31)13-3-1-5-16(9-13)27-22(32)14-7-8-19-18(10-14)29-20(30)12-33-19/h1-11H,12H2,(H,27,32)(H,28,31)(H,29,30)
InChIKeyWPPFIQGEMOSQLC-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.25
Rot. Bonds4

About 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide

3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 26289464) has the molecular formula C23H16F3N3O3S and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID26289464
Molecular FormulaC23H16F3N3O3S
Molecular Weight471.46 g/mol
Exact Mass471.09
IUPAC Name3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2N1
InChIInChI=1S/C23H16F3N3O3S/c24-23(25,26)15-4-2-6-17(11-15)28-21(31)13-3-1-5-16(9-13)27-22(32)14-7-8-19-18(10-14)29-20(30)12-33-19/h1-11H,12H2,(H,27,32)(H,28,31)(H,29,30)
InChIKeyWPPFIQGEMOSQLC-UHFFFAOYSA-N
XLogP5.25
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
3-fluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 35874940
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(prop-2-enoylamino)benzamide
CID 167886727
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 55344492
3-oxo-N-pyridin-3-yl-4H-1,4-benzothiazine-6-carboxamide
CID 26592395
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 37015144
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 86839354
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenoxybenzamide
CID 35875024
2-oxo-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1H-pyridine-4-carboxamide
CID 103763504
N-[3-(2-methoxyethoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55879605
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55617249

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide (CID 26289464) is 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2N1.
What is the InChIKey of 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is WPPFIQGEMOSQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3S/c24-23(25,26)15-4-2-6-17(11-15)28-21(31)13-3-1-5-16(9-13)27-22(32)14-7-8-19-18(10-14)29-20(30)12-33-19/h1-11H,12H2,(H,27,32)(H,28,31)(H,29,30).
What are the key properties of 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide?
3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 26289464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).