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

C24H17ClF2N2O3S — CID 28592572

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

6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592572) has the molecular formula C24H17ClF2N2O3S and a molecular weight of 486.93 g/mol. Its IUPAC name is 6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
• PubChem CID: 28592572
• Molecular Formula: C24H17ClF2N2O3S
• Molecular Weight: 486.93 g/mol
• Exact Mass: 486.06
• IUPAC Name: 6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
• SMILES: C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2ccc(F)cc2F)S1(=O)=O
• InChI: InChI=1S/C24H17ClF2N2O3S/c1-2-12-29-21-11-8-16(25)13-18(21)22(15-6-4-3-5-7-15)23(33(29,31)32)24(30)28-20-10-9-17(26)14-19(20)27/h2-11,13-14H,1,12H2,(H,28,30)
• InChIKey: SDHCJDTXMSXPKF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?

The IUPAC name of 6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592572) is 6-chloro-N-(2,4-difluorophenyl)-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-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?

The canonical SMILES for 6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2ccc(F)cc2F)S1(=O)=O.

What is the InChIKey of 6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?

The InChIKey is SDHCJDTXMSXPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O3S/c1-2-12-29-21-11-8-16(25)13-18(21)22(15-6-4-3-5-7-15)23(33(29,31)32)24(30)28-20-10-9-17(26)14-19(20)27/h2-11,13-14H,1,12H2,(H,28,30).

What are the key properties of 6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?

6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 486.93 g/mol, XLogP of 5.35, 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-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).