N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C37H37FN4O2S — CID 46374349

About N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46374349) has the molecular formula C37H37FN4O2S and a molecular weight of 620.79 g/mol. Its IUPAC name is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 46374349
• Molecular Formula: C37H37FN4O2S
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.26
• IUPAC Name: N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: Cc1cccc(N2CCN(CCNC(=O)c3ccc(/C=C4/Sc5ccccc5N(Cc5ccccc5F)C4=O)cc3)CC2)c1C
• InChI: InChI=1S/C37H37FN4O2S/c1-26-8-7-12-32(27(26)2)41-22-20-40(21-23-41)19-18-39-36(43)29-16-14-28(15-17-29)24-35-37(44)42(25-30-9-3-4-10-31(30)38)33-11-5-6-13-34(33)45-35/h3-17,24H,18-23,25H2,1-2H3,(H,39,43)/b35-24+
• InChIKey: XFFJWSRUYFWIOJ-JWHWKPFMSA-N
• XLogP: 6.67
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	6.67
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 N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46374349) is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is Cc1cccc(N2CCN(CCNC(=O)c3ccc(/C=C4/Sc5ccccc5N(Cc5ccccc5F)C4=O)cc3)CC2)c1C.

What is the InChIKey of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The InChIKey is XFFJWSRUYFWIOJ-JWHWKPFMSA-N. The full InChI is InChI=1S/C37H37FN4O2S/c1-26-8-7-12-32(27(26)2)41-22-20-40(21-23-41)19-18-39-36(43)29-16-14-28(15-17-29)24-35-37(44)42(25-30-9-3-4-10-31(30)38)33-11-5-6-13-34(33)45-35/h3-17,24H,18-23,25H2,1-2H3,(H,39,43)/b35-24+.

What are the key properties of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 620.79 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46374349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).