(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one

C26H23ClN4O2S — CID 46251030

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H23ClN4O2S/c27-20-8-2-1-7-19(20)17-23-26(33)31(21-9-3-4-10-22(21)34-23)18-25(32)30-15-13-29(14-16-30)24-11-5-6-12-28-24/h1-12,17H,13-16,18H2/b23-17+
InChIKeyWNGVEACRXGEKNJ-HAVVHWLPSA-N
MW491.02 g/mol
LogP4.56
Rot. Bonds4

About (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one

(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one (PubChem CID 46251030) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
PubChem CID46251030
Molecular FormulaC26H23ClN4O2S
Molecular Weight491.02 g/mol
Exact Mass490.12
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H23ClN4O2S/c27-20-8-2-1-7-19(20)17-23-26(33)31(21-9-3-4-10-22(21)34-23)18-25(32)30-15-13-29(14-16-30)24-11-5-6-12-28-24/h1-12,17H,13-16,18H2/b23-17+
InChIKeyWNGVEACRXGEKNJ-HAVVHWLPSA-N
XLogP4.56
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
CID 5069296
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 4215951
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
CID 46251016
(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 6000737
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzothiazin-3-one
CID 46250921
(2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
CID 6262522
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4133898
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
1-[2-(2-benzylidene-3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-4-carboxamide
CID 5020548
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 92657358
(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372601

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one (CID 46251030) is (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one is O=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one?
The InChIKey is WNGVEACRXGEKNJ-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c27-20-8-2-1-7-19(20)17-23-26(33)31(21-9-3-4-10-22(21)34-23)18-25(32)30-15-13-29(14-16-30)24-11-5-6-12-28-24/h1-12,17H,13-16,18H2/b23-17+.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one?
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one has a molecular weight of 491.02 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46251030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).