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

C31H26N2O4S — CID 28592310

IUPAC2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(OCc3ccccc3)cc2)S1(=O)=O
InChIInChI=1S/C31H26N2O4S/c1-2-21-33-28-16-10-9-15-27(28)29(24-13-7-4-8-14-24)30(38(33,35)36)31(34)32-25-17-19-26(20-18-25)37-22-23-11-5-3-6-12-23/h2-20H,1,21-22H2,(H,32,34)
InChIKeyGAHKRMWLFVXYJH-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.00
Rot. Bonds8

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

2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592310) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592310
Molecular FormulaC31H26N2O4S
Molecular Weight522.63 g/mol
Exact Mass522.16
IUPAC Name2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(OCc3ccccc3)cc2)S1(=O)=O
InChIInChI=1S/C31H26N2O4S/c1-2-21-33-28-16-10-9-15-27(28)29(24-13-7-4-8-14-24)30(38(33,35)36)31(34)32-25-17-19-26(20-18-25)37-22-23-11-5-3-6-12-23/h2-20H,1,21-22H2,(H,32,34)
InChIKeyGAHKRMWLFVXYJH-UHFFFAOYSA-N
XLogP6.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592292
1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 142725087
N-(3-acetylphenyl)-6-chloro-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592580
6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592539
(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592249
N-(4-phenylmethoxyphenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110344
2-[(4-phenylmethoxyphenyl)carbamoyl]benzoate
CID 7033170
2-iodo-N-(4-phenylmethoxyphenyl)benzamide
CID 615692
3-iodo-N-(4-phenylmethoxyphenyl)benzamide
CID 3409101
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592310) is 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(OCc3ccccc3)cc2)S1(=O)=O.
What is the InChIKey of 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is GAHKRMWLFVXYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-2-21-33-28-16-10-9-15-27(28)29(24-13-7-4-8-14-24)30(38(33,35)36)31(34)32-25-17-19-26(20-18-25)37-22-23-11-5-3-6-12-23/h2-20H,1,21-22H2,(H,32,34).
What are the key properties of 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).