(2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide

C26H22N2O2S — CID 46374321

About (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46374321) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46374321
• Molecular Formula: C26H22N2O2S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.14
• IUPAC Name: (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide
• SMILES: O=C1Nc2cc(C(=O)NC3CCCc4ccccc43)ccc2S/C1=C\c1ccccc1
• InChI: InChI=1S/C26H22N2O2S/c29-25(27-21-12-6-10-18-9-4-5-11-20(18)21)19-13-14-23-22(16-19)28-26(30)24(31-23)15-17-7-2-1-3-8-17/h1-5,7-9,11,13-16,21H,6,10,12H2,(H,27,29)(H,28,30)/b24-15-
• InChIKey: ZLDWMGDHPGBPGI-IWIPYMOSSA-N
• XLogP: 5.58
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide (CID 46374321) is (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NC3CCCc4ccccc43)ccc2S/C1=C\c1ccccc1.

What is the InChIKey of (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is ZLDWMGDHPGBPGI-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H22N2O2S/c29-25(27-21-12-6-10-18-9-4-5-11-20(18)21)19-13-14-23-22(16-19)28-26(30)24(31-23)15-17-7-2-1-3-8-17/h1-5,7-9,11,13-16,21H,6,10,12H2,(H,27,29)(H,28,30)/b24-15-.

What are the key properties of (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide?

(2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).