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

C23H15FNO3S- — CID 3621378

IUPAC4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
SMILESO=C([O-])c1ccc(C=C2Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H16FNO3S/c24-18-11-7-16(8-12-18)14-25-19-3-1-2-4-20(19)29-21(22(25)26)13-15-5-9-17(10-6-15)23(27)28/h1-13H,14H2,(H,27,28)/p-1
InChIKeyQVQFMJIMZBGKPV-UHFFFAOYSA-M
MW404.44 g/mol
LogP3.87
Rot. Bonds4

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

4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate (PubChem CID 3621378) has the molecular formula C23H15FNO3S- and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
PubChem CID3621378
Molecular FormulaC23H15FNO3S-
Molecular Weight404.44 g/mol
Exact Mass404.08
IUPAC Name4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
SMILESO=C([O-])c1ccc(C=C2Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H16FNO3S/c24-18-11-7-16(8-12-18)14-25-19-3-1-2-4-20(19)29-21(22(25)26)13-15-5-9-17(10-6-15)23(27)28/h1-13H,14H2,(H,27,28)/p-1
InChIKeyQVQFMJIMZBGKPV-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-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3647483
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
CID 46250019
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 46250012
N-(3-butylsulfanylpropyl)-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46372735
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 92657037
N-[(4-methylphenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373535
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5146111
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
CID 3614997

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate?
The IUPAC name of 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate (CID 3621378) is 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate is O=C([O-])c1ccc(C=C2Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate?
The InChIKey is QVQFMJIMZBGKPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16FNO3S/c24-18-11-7-16(8-12-18)14-25-19-3-1-2-4-20(19)29-21(22(25)26)13-15-5-9-17(10-6-15)23(27)28/h1-13H,14H2,(H,27,28)/p-1.
What are the key properties of 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate?
4-[[4-[(4-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-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate is sourced from PubChem (CID 3621378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).