4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate

C23H15FNO3S- — CID 3647483

IUPAC4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
SMILESO=C([O-])c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C23H16FNO3S/c24-18-6-2-1-5-17(18)14-25-19-7-3-4-8-20(19)29-21(22(25)26)13-15-9-11-16(12-10-15)23(27)28/h1-13H,14H2,(H,27,28)/p-1
InChIKeyHCRFFKZXQJDVCU-UHFFFAOYSA-M
MW404.44 g/mol
LogP3.87
Rot. Bonds4

About 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate

4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate (PubChem CID 3647483) has the molecular formula C23H15FNO3S- and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
PubChem CID3647483
Molecular FormulaC23H15FNO3S-
Molecular Weight404.44 g/mol
Exact Mass404.08
IUPAC Name4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
SMILESO=C([O-])c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C23H16FNO3S/c24-18-6-2-1-5-17(18)14-25-19-7-3-4-8-20(19)29-21(22(25)26)13-15-9-11-16(12-10-15)23(27)28/h1-13H,14H2,(H,27,28)/p-1
InChIKeyHCRFFKZXQJDVCU-UHFFFAOYSA-M
XLogP3.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide
CID 46249986
1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 3316262
4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3512878
4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 6257575
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92657017
N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46249985
N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 5164809
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide
CID 5048283
3-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73462941
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate?
The IUPAC name of 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate (CID 3647483) is 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate?
The canonical SMILES for 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate is O=C([O-])c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate?
The InChIKey is HCRFFKZXQJDVCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16FNO3S/c24-18-6-2-1-5-17(18)14-25-19-7-3-4-8-20(19)29-21(22(25)26)13-15-9-11-16(12-10-15)23(27)28/h1-13H,14H2,(H,27,28)/p-1.
What are the key properties of 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate?
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate has a molecular weight of 404.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate is sourced from PubChem (CID 3647483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).