N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C20H19F2N3O3S — CID 24978749

IUPACN-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C20H19F2N3O3S/c1-3-25(10-17(26)24-18-13(21)5-4-6-14(18)22)20(28)12-7-8-16-15(9-12)23-19(27)11(2)29-16/h4-9,11H,3,10H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyVLUXFOLQNTUKDV-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.50
Rot. Bonds5

About N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 24978749) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID24978749
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC NameN-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C20H19F2N3O3S/c1-3-25(10-17(26)24-18-13(21)5-4-6-14(18)22)20(28)12-7-8-16-15(9-12)23-19(27)11(2)29-16/h4-9,11H,3,10H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyVLUXFOLQNTUKDV-UHFFFAOYSA-N
XLogP3.50
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 24978749) is N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is VLUXFOLQNTUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-3-25(10-17(26)24-18-13(21)5-4-6-14(18)22)20(28)12-7-8-16-15(9-12)23-19(27)11(2)29-16/h4-9,11H,3,10H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 24978749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).