[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C18H16ClNO3S — CID 7276895

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccccc1Cl
InChIInChI=1S/C18H16ClNO3S/c1-11(12-6-2-3-7-13(12)19)23-17(21)10-16-18(22)20-14-8-4-5-9-15(14)24-16/h2-9,11,16H,10H2,1H3,(H,20,22)/t11-,16+/m1/s1
InChIKeyDUZNFEMVRBNFHV-BZNIZROVSA-N
MW361.85 g/mol
LogP4.45
Rot. Bonds4

About [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7276895) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7276895
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccccc1Cl
InChIInChI=1S/C18H16ClNO3S/c1-11(12-6-2-3-7-13(12)19)23-17(21)10-16-18(22)20-14-8-4-5-9-15(14)24-16/h2-9,11,16H,10H2,1H3,(H,20,22)/t11-,16+/m1/s1
InChIKeyDUZNFEMVRBNFHV-BZNIZROVSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7609144
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274415
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274381
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274420
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274418
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276425
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274076
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608054
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7435863

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7276895) is [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is C[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is DUZNFEMVRBNFHV-BZNIZROVSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-11(12-6-2-3-7-13(12)19)23-17(21)10-16-18(22)20-14-8-4-5-9-15(14)24-16/h2-9,11,16H,10H2,1H3,(H,20,22)/t11-,16+/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 361.85 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7276895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).