4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide

C29H27ClF4N2O3S — CID 170745364

About 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide

4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (PubChem CID 170745364) has the molecular formula C29H27ClF4N2O3S and a molecular weight of 595.06 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
• PubChem CID: 170745364
• Molecular Formula: C29H27ClF4N2O3S
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.14
• IUPAC Name: 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
• SMILES: CCCCCOc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4c(F)cc(F)cc4F)ccc32)c1Cl
• InChI: InChI=1S/C29H27ClF4N2O3S/c1-3-4-5-10-39-25-9-7-21(32)20(27(25)30)15-36-24-8-6-17(11-26(24)40-16(2)29(36)38)28(37)35-14-19-22(33)12-18(31)13-23(19)34/h6-9,11-13,16H,3-5,10,14-15H2,1-2H3,(H,35,37)
• InChIKey: JSWHKHCUHVVBLS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?

The IUPAC name of 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (CID 170745364) is 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.

What is the SMILES notation for 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?

The canonical SMILES for 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is CCCCCOc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4c(F)cc(F)cc4F)ccc32)c1Cl.

What is the InChIKey of 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?

The InChIKey is JSWHKHCUHVVBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N2O3S/c1-3-4-5-10-39-25-9-7-21(32)20(27(25)30)15-36-24-8-6-17(11-26(24)40-16(2)29(36)38)28(37)35-14-19-22(33)12-18(31)13-23(19)34/h6-9,11-13,16H,3-5,10,14-15H2,1-2H3,(H,35,37).

What are the key properties of 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?

4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide has a molecular weight of 595.06 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 170745364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).