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

C34H37ClF4N2O3S — CID 170745428

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

4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (PubChem CID 170745428) has the molecular formula C34H37ClF4N2O3S and a molecular weight of 665.19 g/mol. Its IUPAC name is 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
• PubChem CID: 170745428
• Molecular Formula: C34H37ClF4N2O3S
• Molecular Weight: 665.19 g/mol
• Exact Mass: 664.21
• IUPAC Name: 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
• SMILES: CCCCCCCCCCOc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4c(F)cc(F)cc4F)ccc32)c1Cl
• InChI: InChI=1S/C34H37ClF4N2O3S/c1-3-4-5-6-7-8-9-10-15-44-30-14-12-26(37)25(32(30)35)20-41-29-13-11-22(16-31(29)45-21(2)34(41)43)33(42)40-19-24-27(38)17-23(36)18-28(24)39/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,40,42)
• InChIKey: SKIGUEVZZUSJIJ-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.19
LogP ≤ 5	9.37
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-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?

The IUPAC name of 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (CID 170745428) is 4-[(2-chloro-3-decoxy-6-fluorophenyl)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-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?

The canonical SMILES for 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is CCCCCCCCCCOc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4c(F)cc(F)cc4F)ccc32)c1Cl.

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

The InChIKey is SKIGUEVZZUSJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF4N2O3S/c1-3-4-5-6-7-8-9-10-15-44-30-14-12-26(37)25(32(30)35)20-41-29-13-11-22(16-31(29)45-21(2)34(41)43)33(42)40-19-24-27(38)17-23(36)18-28(24)39/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,40,42).

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

4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide has a molecular weight of 665.19 g/mol, XLogP of 9.37, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 170745428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).