6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

C26H23ClN2O3S — CID 28592539

IUPAC6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2ccc(C)cc2C)S1(=O)=O
InChIInChI=1S/C26H23ClN2O3S/c1-4-14-29-23-13-11-20(27)16-21(23)24(19-8-6-5-7-9-19)25(33(29,31)32)26(30)28-22-12-10-17(2)15-18(22)3/h4-13,15-16H,1,14H2,2-3H3,(H,28,30)
InChIKeyBTVZXPMABFUNGP-UHFFFAOYSA-N
MW479.00 g/mol
LogP5.69
Rot. Bonds5

About 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592539) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592539
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2ccc(C)cc2C)S1(=O)=O
InChIInChI=1S/C26H23ClN2O3S/c1-4-14-29-23-13-11-20(27)16-21(23)24(19-8-6-5-7-9-19)25(33(29,31)32)26(30)28-22-12-10-17(2)15-18(22)3/h4-13,15-16H,1,14H2,2-3H3,(H,28,30)
InChIKeyBTVZXPMABFUNGP-UHFFFAOYSA-N
XLogP5.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592572
N-(3-acetylphenyl)-6-chloro-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592580
N-(2,4-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28610666
6-chloro-N-(2,3-dimethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592388
N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
2,2-dioxo-N-(2-phenoxyphenyl)-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592330
6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592504
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469
6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592417
6-chloro-1-ethyl-2,2-dioxo-4-phenyl-N-[(2R)-2-phenylpropyl]-2λ6,1-benzothiazine-3-carboxamide
CID 125064766
6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592389

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592539) is 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2ccc(C)cc2C)S1(=O)=O.
What is the InChIKey of 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is BTVZXPMABFUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-4-14-29-23-13-11-20(27)16-21(23)24(19-8-6-5-7-9-19)25(33(29,31)32)26(30)28-22-12-10-17(2)15-18(22)3/h4-13,15-16H,1,14H2,2-3H3,(H,28,30).
What are the key properties of 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 479.00 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).