[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C25H22N2O4S — CID 40793776

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H22N2O4S/c1-15(23(28)26-20-11-7-6-10-19(20)17-8-4-3-5-9-17)31-25(30)18-12-13-22-21(14-18)27-24(29)16(2)32-22/h3-16H,1-2H3,(H,26,28)(H,27,29)/t15-,16-/m0/s1
InChIKeyQFXYYLLMNJOADX-HOTGVXAUSA-N
MW446.53 g/mol
LogP4.97
Rot. Bonds5

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 40793776) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID40793776
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H22N2O4S/c1-15(23(28)26-20-11-7-6-10-19(20)17-8-4-3-5-9-17)31-25(30)18-12-13-22-21(14-18)27-24(29)16(2)32-22/h3-16H,1-2H3,(H,26,28)(H,27,29)/t15-,16-/m0/s1
InChIKeyQFXYYLLMNJOADX-HOTGVXAUSA-N
XLogP4.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793774
[(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] 4-hydroxybenzoate
CID 2624833
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731
2-methyl-3-oxo-N-(2-propan-2-ylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 16618740
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2527908
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46811447
2-methyl-3-oxo-N-[1-(4-phenylphenyl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
CID 112761412
[(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
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7859553
(2R)-N-(2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41176183

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 40793776) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is QFXYYLLMNJOADX-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-15(23(28)26-20-11-7-6-10-19(20)17-8-4-3-5-9-17)31-25(30)18-12-13-22-21(14-18)27-24(29)16(2)32-22/h3-16H,1-2H3,(H,26,28)(H,27,29)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 40793776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).