4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C31H26FN5O2S — CID 3512878

IUPAC4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESO=C(c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C31H26FN5O2S/c32-25-7-2-1-6-24(25)21-37-26-8-3-4-9-27(26)40-28(30(37)39)20-22-10-12-23(13-11-22)29(38)35-16-18-36(19-17-35)31-33-14-5-15-34-31/h1-15,20H,16-19,21H2
InChIKeyKAKUFFMIVVFXGI-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.26
Rot. Bonds5

About 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 3512878) has the molecular formula C31H26FN5O2S and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID3512878
Molecular FormulaC31H26FN5O2S
Molecular Weight551.65 g/mol
Exact Mass551.18
IUPAC Name4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESO=C(c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C31H26FN5O2S/c32-25-7-2-1-6-24(25)21-37-26-8-3-4-9-27(26)40-28(30(37)39)20-22-10-12-23(13-11-22)29(38)35-16-18-36(19-17-35)31-33-14-5-15-34-31/h1-15,20H,16-19,21H2
InChIKeyKAKUFFMIVVFXGI-UHFFFAOYSA-N
XLogP5.26
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 3316262
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3647483
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46258840
(2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374226
(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871396
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46374349
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46249997
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide
CID 46249986
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374285
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 3512878) is 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is O=C(c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is KAKUFFMIVVFXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2S/c32-25-7-2-1-6-24(25)21-37-26-8-3-4-9-27(26)40-28(30(37)39)20-22-10-12-23(13-11-22)29(38)35-16-18-36(19-17-35)31-33-14-5-15-34-31/h1-15,20H,16-19,21H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 551.65 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 3512878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).