2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one

C26H22FN3O2S — CID 4275079

IUPAC2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1=Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C26H22FN3O2S/c27-20-5-1-3-7-22(20)29-13-15-30(16-14-29)26(32)19-11-9-18(10-12-19)17-24-25(31)28-21-6-2-4-8-23(21)33-24/h1-12,17H,13-16H2,(H,28,31)
InChIKeyGBQFFVHTQNTKBQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.87
Rot. Bonds3

About 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one

2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 4275079) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID4275079
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1=Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C26H22FN3O2S/c27-20-5-1-3-7-22(20)29-13-15-30(16-14-29)26(32)19-11-9-18(10-12-19)17-24-25(31)28-21-6-2-4-8-23(21)33-24/h1-12,17H,13-16H2,(H,28,31)
InChIKeyGBQFFVHTQNTKBQ-UHFFFAOYSA-N
XLogP4.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4307947
N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4275081
(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871396
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 24792851
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
CID 55821119
4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3512878
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
(3Z)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 73387184
[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 17418431

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 4275079) is 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1=Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is GBQFFVHTQNTKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c27-20-5-1-3-7-22(20)29-13-15-30(16-14-29)26(32)19-11-9-18(10-12-19)17-24-25(31)28-21-6-2-4-8-23(21)33-24/h1-12,17H,13-16H2,(H,28,31).
What are the key properties of 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 459.55 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 4275079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).