[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate

C29H20F2N2O8S3 — CID 89253101

About [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate

[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate (PubChem CID 89253101) has the molecular formula C29H20F2N2O8S3 and a molecular weight of 658.68 g/mol. Its IUPAC name is [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
• PubChem CID: 89253101
• Molecular Formula: C29H20F2N2O8S3
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.03
• IUPAC Name: [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\Sc4cc(S(=O)(=O)Cc5c(F)cccc5F)ccc4NC3=O)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C29H20F2N2O8S3/c1-17-5-8-19(9-6-17)44(39,40)41-26-12-7-18(13-25(26)33(35)36)14-28-29(34)32-24-11-10-20(15-27(24)42-28)43(37,38)16-21-22(30)3-2-4-23(21)31/h2-15H,16H2,1H3,(H,32,34)/b28-14-
• InChIKey: TWCORXGGDHXPSM-MUXKCCDJSA-N
• XLogP: 6.01
• TPSA: 149.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate?

The IUPAC name of [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate (CID 89253101) is [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate?

The canonical SMILES for [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\Sc4cc(S(=O)(=O)Cc5c(F)cccc5F)ccc4NC3=O)cc2[N+](=O)[O-])cc1.

What is the InChIKey of [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate?

The InChIKey is TWCORXGGDHXPSM-MUXKCCDJSA-N. The full InChI is InChI=1S/C29H20F2N2O8S3/c1-17-5-8-19(9-6-17)44(39,40)41-26-12-7-18(13-25(26)33(35)36)14-28-29(34)32-24-11-10-20(15-27(24)42-28)43(37,38)16-21-22(30)3-2-4-23(21)31/h2-15H,16H2,1H3,(H,32,34)/b28-14-.

What are the key properties of [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate?

[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate has a molecular weight of 658.68 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89253101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).