N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C31H25FN2O2S — CID 5146111

IUPACN-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(=Cc1ccccc1)S2
InChIInChI=1S/C31H25FN2O2S/c1-33(20-23-10-6-3-7-11-23)30(35)25-14-17-28-27(19-25)34(21-24-12-15-26(32)16-13-24)31(36)29(37-28)18-22-8-4-2-5-9-22/h2-19H,20-21H2,1H3
InChIKeySOUOQUFGMHNVIW-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.78
Rot. Bonds6

About N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 5146111) has the molecular formula C31H25FN2O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID5146111
Molecular FormulaC31H25FN2O2S
Molecular Weight508.62 g/mol
Exact Mass508.16
IUPAC NameN-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(=Cc1ccccc1)S2
InChIInChI=1S/C31H25FN2O2S/c1-33(20-23-10-6-3-7-11-23)30(35)25-14-17-28-27(19-25)34(21-24-12-15-26(32)16-13-24)31(36)29(37-28)18-22-8-4-2-5-9-22/h2-19H,20-21H2,1H3
InChIKeySOUOQUFGMHNVIW-UHFFFAOYSA-N
XLogP6.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374129
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6154457
(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 129431073
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5043830
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6086407
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6159749
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46374116
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
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 46250012

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 5146111) is N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(=Cc1ccccc1)S2.
What is the InChIKey of N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is SOUOQUFGMHNVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O2S/c1-33(20-23-10-6-3-7-11-23)30(35)25-14-17-28-27(19-25)34(21-24-12-15-26(32)16-13-24)31(36)29(37-28)18-22-8-4-2-5-9-22/h2-19H,20-21H2,1H3.
What are the key properties of N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5146111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).