(2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

C28H26N2O4S — CID 92657148

About (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92657148) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92657148
• Molecular Formula: C28H26N2O4S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.16
• IUPAC Name: (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1ccccc1/C=C1\Sc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2N(C)C1=O
• InChI: InChI=1S/C28H26N2O4S/c1-17-6-4-5-7-19(17)16-26-28(32)30(3)22-14-21(9-11-25(22)35-26)27(31)29-18(2)20-8-10-23-24(15-20)34-13-12-33-23/h4-11,14-16,18H,12-13H2,1-3H3,(H,29,31)/b26-16-/t18-/m1/s1
• InChIKey: OWXXSQSIGBMBFM-FELJGRNJSA-N
• XLogP: 5.37
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92657148) is (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccccc1/C=C1\Sc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2N(C)C1=O.

What is the InChIKey of (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is OWXXSQSIGBMBFM-FELJGRNJSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-17-6-4-5-7-19(17)16-26-28(32)30(3)22-14-21(9-11-25(22)35-26)27(31)29-18(2)20-8-10-23-24(15-20)34-13-12-33-23/h4-11,14-16,18H,12-13H2,1-3H3,(H,29,31)/b26-16-/t18-/m1/s1.

What are the key properties of (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

(2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92657148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).