4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide

C24H20ClFN2O2S — CID 3369825

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C24H20ClFN2O2S/c25-19-7-4-8-20(26)18(19)14-28-21-13-17(9-10-22(21)31-15-23(28)29)24(30)27-12-11-16-5-2-1-3-6-16/h1-10,13H,11-12,14-15H2,(H,27,30)
InChIKeyZOKBZLKOGBOQGT-UHFFFAOYSA-N
MW454.95 g/mol
LogP5.09
Rot. Bonds6

About 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide

4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 3369825) has the molecular formula C24H20ClFN2O2S and a molecular weight of 454.95 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID3369825
Molecular FormulaC24H20ClFN2O2S
Molecular Weight454.95 g/mol
Exact Mass454.09
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C24H20ClFN2O2S/c25-19-7-4-8-20(26)18(19)14-28-21-13-17(9-10-22(21)31-15-23(28)29)24(30)27-12-11-16-5-2-1-3-6-16/h1-10,13H,11-12,14-15H2,(H,27,30)
InChIKeyZOKBZLKOGBOQGT-UHFFFAOYSA-N
XLogP5.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide (CID 3369825) is 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide is O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZOKBZLKOGBOQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2S/c25-19-7-4-8-20(26)18(19)14-28-21-13-17(9-10-22(21)31-15-23(28)29)24(30)27-12-11-16-5-2-1-3-6-16/h1-10,13H,11-12,14-15H2,(H,27,30).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 454.95 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3369825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).