(2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C27H24N2O4S — CID 92657044

About (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92657044) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92657044
• Molecular Formula: C27H24N2O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.15
• IUPAC Name: (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C\c1ccccc1)S2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H24N2O4S/c1-17(19-8-10-22-23(16-19)33-13-12-32-22)28-26(30)20-9-11-24-21(15-20)29(2)27(31)25(34-24)14-18-6-4-3-5-7-18/h3-11,14-17H,12-13H2,1-2H3,(H,28,30)/b25-14+/t17-/m0/s1
• InChIKey: BYPDGLSCDQVBST-YSGZUTGPSA-N
• XLogP: 5.06
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.06
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 (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92657044) is (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C\c1ccccc1)S2)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is BYPDGLSCDQVBST-YSGZUTGPSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-17(19-8-10-22-23(16-19)33-13-12-32-22)28-26(30)20-9-11-24-21(15-20)29(2)27(31)25(34-24)14-18-6-4-3-5-7-18/h3-11,14-17H,12-13H2,1-2H3,(H,28,30)/b25-14+/t17-/m0/s1.

What are the key properties of (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

(2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92657044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).