N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide

C20H20Cl2N2O2S — CID 55991186

About N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide

N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide (PubChem CID 55991186) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide
• PubChem CID: 55991186
• Molecular Formula: C20H20Cl2N2O2S
• Molecular Weight: 423.37 g/mol
• Exact Mass: 422.06
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide
• SMILES: CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1Sc2ccccc2NC1=O
• InChI: InChI=1S/C20H20Cl2N2O2S/c1-12(2)24(11-13-7-8-14(21)15(22)9-13)19(25)10-18-20(26)23-16-5-3-4-6-17(16)27-18/h3-9,12,18H,10-11H2,1-2H3,(H,23,26)
• InChIKey: XQJUARKTXFPDGD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide (CID 55991186) is N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide is CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1Sc2ccccc2NC1=O.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide?

The InChIKey is XQJUARKTXFPDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S/c1-12(2)24(11-13-7-8-14(21)15(22)9-13)19(25)10-18-20(26)23-16-5-3-4-6-17(16)27-18/h3-9,12,18H,10-11H2,1-2H3,(H,23,26).

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide?

N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide has a molecular weight of 423.37 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 55991186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).