N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C29H29ClN2O3S — CID 46373097

About N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46373097) has the molecular formula C29H29ClN2O3S and a molecular weight of 521.08 g/mol. Its IUPAC name is N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 46373097
• Molecular Formula: C29H29ClN2O3S
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• SMILES: CCCCOc1ccc(C(C)NC(=O)CN2C(=O)/C(=C\c3ccccc3Cl)Sc3ccccc32)cc1
• InChI: InChI=1S/C29H29ClN2O3S/c1-3-4-17-35-23-15-13-21(14-16-23)20(2)31-28(33)19-32-25-11-7-8-12-26(25)36-27(29(32)34)18-22-9-5-6-10-24(22)30/h5-16,18,20H,3-4,17,19H2,1-2H3,(H,31,33)/b27-18+
• InChIKey: SKGMNKKCUAHLEL-OVVQPSECSA-N
• XLogP: 6.88
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46373097) is N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

What is the SMILES notation for N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The canonical SMILES for N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is CCCCOc1ccc(C(C)NC(=O)CN2C(=O)/C(=C\c3ccccc3Cl)Sc3ccccc32)cc1.

What is the InChIKey of N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The InChIKey is SKGMNKKCUAHLEL-OVVQPSECSA-N. The full InChI is InChI=1S/C29H29ClN2O3S/c1-3-4-17-35-23-15-13-21(14-16-23)20(2)31-28(33)19-32-25-11-7-8-12-26(25)36-27(29(32)34)18-22-9-5-6-10-24(22)30/h5-16,18,20H,3-4,17,19H2,1-2H3,(H,31,33)/b27-18+.

What are the key properties of N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 521.08 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-butoxyphenyl)ethyl]-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46373097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).