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

C32H28N2O2S — CID 6086407

IUPAC(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)NCCc4ccccc4)cc32)c1
InChIInChI=1S/C32H28N2O2S/c1-23-9-8-14-26(19-23)22-34-28-21-27(31(35)33-18-17-24-10-4-2-5-11-24)15-16-29(28)37-30(32(34)36)20-25-12-6-3-7-13-25/h2-16,19-21H,17-18,22H2,1H3,(H,33,35)/b30-20-
InChIKeyFMZSNSMOWBNSSS-COEJQBHMSA-N
MW504.66 g/mol
LogP6.65
Rot. Bonds7

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

(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 6086407) has the molecular formula C32H28N2O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID6086407
Molecular FormulaC32H28N2O2S
Molecular Weight504.66 g/mol
Exact Mass504.19
IUPAC Name(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)NCCc4ccccc4)cc32)c1
InChIInChI=1S/C32H28N2O2S/c1-23-9-8-14-26(19-23)22-34-28-21-27(31(35)33-18-17-24-10-4-2-5-11-24)15-16-29(28)37-30(32(34)36)20-25-12-6-3-7-13-25/h2-16,19-21H,17-18,22H2,1H3,(H,33,35)/b30-20-
InChIKeyFMZSNSMOWBNSSS-COEJQBHMSA-N
XLogP6.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.65
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]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6159749
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-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6034350
(2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374402
(2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374384
benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium
CID 3467039
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 98365812
(2Z)-2-benzylidene-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 98349887
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
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374389
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide (CID 6086407) is (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide is Cc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)NCCc4ccccc4)cc32)c1.
What is the InChIKey of (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is FMZSNSMOWBNSSS-COEJQBHMSA-N. The full InChI is InChI=1S/C32H28N2O2S/c1-23-9-8-14-26(19-23)22-34-28-21-27(31(35)33-18-17-24-10-4-2-5-11-24)15-16-29(28)37-30(32(34)36)20-25-12-6-3-7-13-25/h2-16,19-21H,17-18,22H2,1H3,(H,33,35)/b30-20-.
What are the key properties of (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6086407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).