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

C31H25FN2O2S — CID 46250019

IUPAC4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C31H25FN2O2S/c1-21(24-7-3-2-4-8-24)33-30(35)25-15-11-22(12-16-25)19-29-31(36)34(20-23-13-17-26(32)18-14-23)27-9-5-6-10-28(27)37-29/h2-19,21H,20H2,1H3,(H,33,35)/b29-19-
InChIKeyYYYBJCYJAJIGIU-CEUNXORHSA-N
MW508.62 g/mol
LogP7.00
Rot. Bonds6

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

4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide (PubChem CID 46250019) has the molecular formula C31H25FN2O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
PubChem CID46250019
Molecular FormulaC31H25FN2O2S
Molecular Weight508.62 g/mol
Exact Mass508.16
IUPAC Name4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C31H25FN2O2S/c1-21(24-7-3-2-4-8-24)33-30(35)25-15-11-22(12-16-25)19-29-31(36)34(20-23-13-17-26(32)18-14-23)27-9-5-6-10-28(27)37-29/h2-19,21H,20H2,1H3,(H,33,35)/b29-19-
InChIKeyYYYBJCYJAJIGIU-CEUNXORHSA-N
XLogP7.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 57.00
H-Bond Donors ≤ 51
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)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 92666996
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93002144
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374129
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4595373
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6159753
N-(3-butylsulfanylpropyl)-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46372735
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 46250012
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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide (CID 46250019) is 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide?
The InChIKey is YYYBJCYJAJIGIU-CEUNXORHSA-N. The full InChI is InChI=1S/C31H25FN2O2S/c1-21(24-7-3-2-4-8-24)33-30(35)25-15-11-22(12-16-25)19-29-31(36)34(20-23-13-17-26(32)18-14-23)27-9-5-6-10-28(27)37-29/h2-19,21H,20H2,1H3,(H,33,35)/b29-19-.
What are the key properties of 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide?
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide has a molecular weight of 508.62 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 46250019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).