[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H16ClFN2O4S — CID 40793774

IUPAC[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@@H]1Sc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(F)cc3Cl)cc2NC1=O
InChIInChI=1S/C19H16ClFN2O4S/c1-9(17(24)22-14-5-4-12(21)8-13(14)20)27-19(26)11-3-6-16-15(7-11)23-18(25)10(2)28-16/h3-10H,1-2H3,(H,22,24)(H,23,25)/t9-,10+/m1/s1
InChIKeyLGGUWNZRVWNIRA-ZJUUUORDSA-N
MW422.87 g/mol
LogP4.10
Rot. Bonds4

About [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 40793774) has the molecular formula C19H16ClFN2O4S and a molecular weight of 422.87 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID40793774
Molecular FormulaC19H16ClFN2O4S
Molecular Weight422.87 g/mol
Exact Mass422.05
IUPAC Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@@H]1Sc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(F)cc3Cl)cc2NC1=O
InChIInChI=1S/C19H16ClFN2O4S/c1-9(17(24)22-14-5-4-12(21)8-13(14)20)27-19(26)11-3-6-16-15(7-11)23-18(25)10(2)28-16/h3-10H,1-2H3,(H,22,24)(H,23,25)/t9-,10+/m1/s1
InChIKeyLGGUWNZRVWNIRA-ZJUUUORDSA-N
XLogP4.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793776
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010358
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 7716976
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 7779890
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793797
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 40793774) is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is C[C@@H]1Sc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(F)cc3Cl)cc2NC1=O.
What is the InChIKey of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is LGGUWNZRVWNIRA-ZJUUUORDSA-N. The full InChI is InChI=1S/C19H16ClFN2O4S/c1-9(17(24)22-14-5-4-12(21)8-13(14)20)27-19(26)11-3-6-16-15(7-11)23-18(25)10(2)28-16/h3-10H,1-2H3,(H,22,24)(H,23,25)/t9-,10+/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 422.87 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 40793774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).