2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide

C25H21ClN2O2S — CID 92657358

IUPAC2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)c1ccccc1
InChIInChI=1S/C25H21ClN2O2S/c1-17(18-9-3-2-4-10-18)27-24(29)16-28-21-13-7-8-14-22(21)31-23(25(28)30)15-19-11-5-6-12-20(19)26/h2-15,17H,16H2,1H3,(H,27,29)/b23-15+/t17-/m0/s1
InChIKeyUGYPSCJWFQGFCG-BDFKGGEMSA-N
MW448.98 g/mol
LogP5.70
Rot. Bonds5

About 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide

2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 92657358) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID92657358
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)c1ccccc1
InChIInChI=1S/C25H21ClN2O2S/c1-17(18-9-3-2-4-10-18)27-24(29)16-28-21-13-7-8-14-22(21)31-23(25(28)30)15-19-11-5-6-12-20(19)26/h2-15,17H,16H2,1H3,(H,27,29)/b23-15+/t17-/m0/s1
InChIKeyUGYPSCJWFQGFCG-BDFKGGEMSA-N
XLogP5.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46373097
2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylethyl)acetamide
CID 156601403
N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92696675
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
CID 46251016
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3713089
N-butan-2-yl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250879
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 156601400
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46251017
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372600
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 98361586
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
CID 46250019

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 92657358) is 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)c1ccccc1.
What is the InChIKey of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is UGYPSCJWFQGFCG-BDFKGGEMSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-17(18-9-3-2-4-10-18)27-24(29)16-28-21-13-7-8-14-22(21)31-23(25(28)30)15-19-11-5-6-12-20(19)26/h2-15,17H,16H2,1H3,(H,27,29)/b23-15+/t17-/m0/s1.
What are the key properties of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 448.98 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 92657358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).