(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one

C25H22N4O2S — CID 24792851

IUPAC(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C\c1ccccc1
InChIInChI=1S/C25H22N4O2S/c30-24-22(16-18-6-2-1-3-7-18)32-21-10-9-19(17-20(21)27-24)25(31)29-14-12-28(13-15-29)23-8-4-5-11-26-23/h1-11,16-17H,12-15H2,(H,27,30)/b22-16-
InChIKeyOKFLRVCGVBLCQO-JWGURIENSA-N
MW442.54 g/mol
LogP4.13
Rot. Bonds3

About (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one

(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one (PubChem CID 24792851) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
PubChem CID24792851
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C\c1ccccc1
InChIInChI=1S/C25H22N4O2S/c30-24-22(16-18-6-2-1-3-7-18)32-21-10-9-19(17-20(21)27-24)25(31)29-14-12-28(13-15-29)23-8-4-5-11-26-23/h1-11,16-17H,12-15H2,(H,27,30)/b22-16-
InChIKeyOKFLRVCGVBLCQO-JWGURIENSA-N
XLogP4.13
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 6000737
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
ethyl 1-[(2Z)-2-benzylidene-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 6257314
2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4307947
2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4275079
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46074242
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 6043558
(3-pyrazolidin-4-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 133108023
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one (CID 24792851) is (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C\c1ccccc1.
What is the InChIKey of (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is OKFLRVCGVBLCQO-JWGURIENSA-N. The full InChI is InChI=1S/C25H22N4O2S/c30-24-22(16-18-6-2-1-3-7-18)32-21-10-9-19(17-20(21)27-24)25(31)29-14-12-28(13-15-29)23-8-4-5-11-26-23/h1-11,16-17H,12-15H2,(H,27,30)/b22-16-.
What are the key properties of (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 442.54 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 24792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).