[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H17N3O5S — CID 7239182

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1
InChIInChI=1S/C19H17N3O5S/c1-20-19(26)22-17(24)16(11-5-3-2-4-6-11)27-18(25)12-7-8-14-13(9-12)21-15(23)10-28-14/h2-9,16H,10H2,1H3,(H,21,23)(H2,20,22,24,26)/t16-/m1/s1
InChIKeyGEKXZGCLCCBDSM-MRXNPFEDSA-N
MW399.43 g/mol
LogP2.08
Rot. Bonds4

About [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7239182) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7239182
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1
InChIInChI=1S/C19H17N3O5S/c1-20-19(26)22-17(24)16(11-5-3-2-4-6-11)27-18(25)12-7-8-14-13(9-12)21-15(23)10-28-14/h2-9,16H,10H2,1H3,(H,21,23)(H2,20,22,24,26)/t16-/m1/s1
InChIKeyGEKXZGCLCCBDSM-MRXNPFEDSA-N
XLogP2.08
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46810810
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744502
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
N-[2-(dimethylamino)-2-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153640
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239097
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619236
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017829
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7239182) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is GEKXZGCLCCBDSM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-20-19(26)22-17(24)16(11-5-3-2-4-6-11)27-18(25)12-7-8-14-13(9-12)21-15(23)10-28-14/h2-9,16H,10H2,1H3,(H,21,23)(H2,20,22,24,26)/t16-/m1/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7239182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).