(2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C27H25ClN2O2S — CID 93310121

About (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide

(2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 93310121) has the molecular formula C27H25ClN2O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 93310121
• Molecular Formula: C27H25ClN2O2S
• Molecular Weight: 477.03 g/mol
• Exact Mass: 476.13
• IUPAC Name: (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• SMILES: C[C@@H](CCc1ccccc1)NC(=O)/C=C1/Sc2ccccc2N(Cc2ccccc2Cl)C1=O
• InChI: InChI=1S/C27H25ClN2O2S/c1-19(15-16-20-9-3-2-4-10-20)29-26(31)17-25-27(32)30(18-21-11-5-6-12-22(21)28)23-13-7-8-14-24(23)33-25/h2-14,17,19H,15-16,18H2,1H3,(H,29,31)/b25-17+/t19-/m0/s1
• InChIKey: OBYIUUKGGXHMIJ-HLNOYYKJSA-N
• XLogP: 6.00
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.03
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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 (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 93310121) is (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

What is the SMILES notation for (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The canonical SMILES for (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)/C=C1/Sc2ccccc2N(Cc2ccccc2Cl)C1=O.

What is the InChIKey of (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The InChIKey is OBYIUUKGGXHMIJ-HLNOYYKJSA-N. The full InChI is InChI=1S/C27H25ClN2O2S/c1-19(15-16-20-9-3-2-4-10-20)29-26(31)17-25-27(32)30(18-21-11-5-6-12-22(21)28)23-13-7-8-14-24(23)33-25/h2-14,17,19H,15-16,18H2,1H3,(H,29,31)/b25-17+/t19-/m0/s1.

What are the key properties of (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

(2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 477.03 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 93310121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).