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

C22H21ClN2O2S — CID 46251016

IUPAC2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)NC1CCCC1
InChIInChI=1S/C22H21ClN2O2S/c23-17-10-4-1-7-15(17)13-20-22(27)25(18-11-5-6-12-19(18)28-20)14-21(26)24-16-8-2-3-9-16/h1,4-7,10-13,16H,2-3,8-9,14H2,(H,24,26)/b20-13+
InChIKeyQLQMNDQAZWOCIV-DEDYPNTBSA-N
MW412.94 g/mol
LogP4.88
Rot. Bonds4

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

2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide (PubChem CID 46251016) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
PubChem CID46251016
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)NC1CCCC1
InChIInChI=1S/C22H21ClN2O2S/c23-17-10-4-1-7-15(17)13-20-22(27)25(18-11-5-6-12-19(18)28-20)14-21(26)24-16-8-2-3-9-16/h1,4-7,10-13,16H,2-3,8-9,14H2,(H,24,26)/b20-13+
InChIKeyQLQMNDQAZWOCIV-DEDYPNTBSA-N
XLogP4.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 54.88
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-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 92657358
5-[(2-chlorophenyl)methylidene]-3-[(cyclohexylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 171132084
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46251017
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92657290
N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46373097
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 46251030
N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250941
2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 92657385
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 6226919
N-cyclopropyl-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341018

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide (CID 46251016) is 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide is O=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)NC1CCCC1.
What is the InChIKey of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide?
The InChIKey is QLQMNDQAZWOCIV-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c23-17-10-4-1-7-15(17)13-20-22(27)25(18-11-5-6-12-19(18)28-20)14-21(26)24-16-8-2-3-9-16/h1,4-7,10-13,16H,2-3,8-9,14H2,(H,24,26)/b20-13+.
What are the key properties of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide?
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide has a molecular weight of 412.94 g/mol, XLogP of 4.88, 4 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-cyclopentylacetamide is sourced from PubChem (CID 46251016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).