N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide

C23H17FN2O2S — CID 3485358

IUPACN-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
SMILESO=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H17FN2O2S/c24-18-11-7-16(8-12-18)14-25-22(27)17-9-5-15(6-10-17)13-21-23(28)26-19-3-1-2-4-20(19)29-21/h1-13H,14H2,(H,25,27)(H,26,28)
InChIKeyQGSZLFBGJCUVBK-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.84
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide (PubChem CID 3485358) has the molecular formula C23H17FN2O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
PubChem CID3485358
Molecular FormulaC23H17FN2O2S
Molecular Weight404.47 g/mol
Exact Mass404.10
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
SMILESO=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H17FN2O2S/c24-18-11-7-16(8-12-18)14-25-22(27)17-9-5-15(6-10-17)13-21-23(28)26-19-3-1-2-4-20(19)29-21/h1-13H,14H2,(H,25,27)(H,26,28)
InChIKeyQGSZLFBGJCUVBK-UHFFFAOYSA-N
XLogP4.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 9405022
4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 4073346
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
CID 4228185
N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3379541
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46372908
N-[2-[butyl(methyl)amino]ethyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4307945
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4275081
benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium
CID 4114903
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide (CID 3485358) is N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is O=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The InChIKey is QGSZLFBGJCUVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2S/c24-18-11-7-16(8-12-18)14-25-22(27)17-9-5-15(6-10-17)13-21-23(28)26-19-3-1-2-4-20(19)29-21/h1-13H,14H2,(H,25,27)(H,26,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide has a molecular weight of 404.47 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 3485358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).