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

C32H28N2O2S — CID 4595373

IUPAC2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CN2C(=O)C(=Cc3ccccc3)Sc3ccc(C(=O)NC(C)c4ccccc4)cc32)c1
InChIInChI=1S/C32H28N2O2S/c1-22-10-9-13-25(18-22)21-34-28-20-27(31(35)33-23(2)26-14-7-4-8-15-26)16-17-29(28)37-30(32(34)36)19-24-11-5-3-6-12-24/h3-20,23H,21H2,1-2H3,(H,33,35)
InChIKeyFYEAYXUDTAFPOX-UHFFFAOYSA-N
MW504.66 g/mol
LogP7.17
Rot. Bonds6

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

2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 4595373) has the molecular formula C32H28N2O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID4595373
Molecular FormulaC32H28N2O2S
Molecular Weight504.66 g/mol
Exact Mass504.19
IUPAC Name2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CN2C(=O)C(=Cc3ccccc3)Sc3ccc(C(=O)NC(C)c4ccccc4)cc32)c1
InChIInChI=1S/C32H28N2O2S/c1-22-10-9-13-25(18-22)21-34-28-20-27(31(35)33-23(2)26-14-7-4-8-15-26)16-17-29(28)37-30(32(34)36)19-24-11-5-3-6-12-24/h3-20,23H,21H2,1-2H3,(H,33,35)
InChIKeyFYEAYXUDTAFPOX-UHFFFAOYSA-N
XLogP7.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 57.17
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

(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6159753
N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 171153630
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6086407
(2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374402
4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 92666996
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide
CID 6034330
(2Z)-2-benzylidene-N-(2,3-dimethylcyclohexyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6086400
(2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374384
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6159749
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
CID 46250019
2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3467041
(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374129

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide (CID 4595373) is 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide is Cc1cccc(CN2C(=O)C(=Cc3ccccc3)Sc3ccc(C(=O)NC(C)c4ccccc4)cc32)c1.
What is the InChIKey of 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is FYEAYXUDTAFPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2S/c1-22-10-9-13-25(18-22)21-34-28-20-27(31(35)33-23(2)26-14-7-4-8-15-26)16-17-29(28)37-30(32(34)36)19-24-11-5-3-6-12-24/h3-20,23H,21H2,1-2H3,(H,33,35).
What are the key properties of 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide?
2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4595373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).