4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide

C35H33FN3O2S+ — CID 5048283

About 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide

4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide (PubChem CID 5048283) has the molecular formula C35H33FN3O2S+ and a molecular weight of 578.73 g/mol. Its IUPAC name is 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide
• PubChem CID: 5048283
• Molecular Formula: C35H33FN3O2S+
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.23
• IUPAC Name: 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide
• SMILES: O=C(NCCC[NH+]1CCc2ccccc2C1)c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
• InChI: InChI=1S/C35H32FN3O2S/c36-30-11-4-3-10-29(30)24-39-31-12-5-6-13-32(31)42-33(35(39)41)22-25-14-16-27(17-15-25)34(40)37-19-7-20-38-21-18-26-8-1-2-9-28(26)23-38/h1-6,8-17,22H,7,18-21,23-24H2,(H,37,40)/p+1
• InChIKey: USZLHPFXKRZXHI-UHFFFAOYSA-O
• XLogP: 5.27
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide?

The IUPAC name of 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide (CID 5048283) is 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide.

What is the SMILES notation for 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide?

The canonical SMILES for 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide is O=C(NCCC[NH+]1CCc2ccccc2C1)c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.

What is the InChIKey of 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide?

The InChIKey is USZLHPFXKRZXHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H32FN3O2S/c36-30-11-4-3-10-29(30)24-39-31-12-5-6-13-32(31)42-33(35(39)41)22-25-14-16-27(17-15-25)34(40)37-19-7-20-38-21-18-26-8-1-2-9-28(26)23-38/h1-6,8-17,22H,7,18-21,23-24H2,(H,37,40)/p+1.

What are the key properties of 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide?

4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide has a molecular weight of 578.73 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide is sourced from PubChem (CID 5048283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).