2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide

C25H21Cl2FN2O2S — CID 20857365

IUPAC2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1Cl)C1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C25H21Cl2FN2O2S/c1-15(24(31)29-13-16-6-2-3-7-19(16)26)23-25(32)30(21-8-4-5-9-22(21)33-23)14-17-10-11-18(28)12-20(17)27/h2-12,15,23H,13-14H2,1H3,(H,29,31)
InChIKeyDBGHYCSCVGLUOS-UHFFFAOYSA-N
MW503.43 g/mol
LogP6.09
Rot. Bonds6

About 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide

2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 20857365) has the molecular formula C25H21Cl2FN2O2S and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID20857365
Molecular FormulaC25H21Cl2FN2O2S
Molecular Weight503.43 g/mol
Exact Mass502.07
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1Cl)C1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C25H21Cl2FN2O2S/c1-15(24(31)29-13-16-6-2-3-7-19(16)26)23-25(32)30(21-8-4-5-9-22(21)33-23)14-17-10-11-18(28)12-20(17)27/h2-12,15,23H,13-14H2,1H3,(H,29,31)
InChIKeyDBGHYCSCVGLUOS-UHFFFAOYSA-N
XLogP6.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20968848
(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662055
(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 92662047
(2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 92662043
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20857327
(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662061
(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662068
(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 92662071
(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124772295
N-[(2-chlorophenyl)methyl]-2-(4-fluoro-2-methoxyanilino)propanamide
CID 86928510
N-[(2-chlorophenyl)methyl]-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 18554006
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
CID 125448381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (CID 20857365) is 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide is CC(C(=O)NCc1ccccc1Cl)C1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is DBGHYCSCVGLUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O2S/c1-15(24(31)29-13-16-6-2-3-7-19(16)26)23-25(32)30(21-8-4-5-9-22(21)33-23)14-17-10-11-18(28)12-20(17)27/h2-12,15,23H,13-14H2,1H3,(H,29,31).
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 503.43 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 20857365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).