4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide

C23H20ClFN2O4S — CID 170745385

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

4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide (PubChem CID 170745385) has the molecular formula C23H20ClFN2O4S and a molecular weight of 474.94 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
• PubChem CID: 170745385
• Molecular Formula: C23H20ClFN2O4S
• Molecular Weight: 474.94 g/mol
• Exact Mass: 474.08
• IUPAC Name: 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
• SMILES: COc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4ccco4)ccc32)c1Cl
• InChI: InChI=1S/C23H20ClFN2O4S/c1-13-23(29)27(12-16-17(25)6-8-19(30-2)21(16)24)18-7-5-14(10-20(18)32-13)22(28)26-11-15-4-3-9-31-15/h3-10,13H,11-12H2,1-2H3,(H,26,28)
• InChIKey: AXWMQESZTBPOGP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.94
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide (CID 170745385) is 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide.

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

The canonical SMILES for 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide is COc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4ccco4)ccc32)c1Cl.

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

The InChIKey is AXWMQESZTBPOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O4S/c1-13-23(29)27(12-16-17(25)6-8-19(30-2)21(16)24)18-7-5-14(10-20(18)32-13)22(28)26-11-15-4-3-9-31-15/h3-10,13H,11-12H2,1-2H3,(H,26,28).

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

4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide has a molecular weight of 474.94 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 170745385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).