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

C35H32ClFN4O2S — CID 46249997

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

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46249997) has the molecular formula C35H32ClFN4O2S and a molecular weight of 627.19 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 46249997
• Molecular Formula: C35H32ClFN4O2S
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.19
• IUPAC Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
• InChI: InChI=1S/C35H32ClFN4O2S/c36-28-7-5-8-29(23-28)40-20-18-39(19-21-40)17-16-38-34(42)26-14-12-25(13-15-26)22-33-35(43)41(24-27-6-1-2-9-30(27)37)31-10-3-4-11-32(31)44-33/h1-15,22-23H,16-21,24H2,(H,38,42)/b33-22-
• InChIKey: RSZGDGTXLCFVCP-NVMPUMLXSA-N
• XLogP: 6.71
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	6.71
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-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46249997) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

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

The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.

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

The InChIKey is RSZGDGTXLCFVCP-NVMPUMLXSA-N. The full InChI is InChI=1S/C35H32ClFN4O2S/c36-28-7-5-8-29(23-28)40-20-18-39(19-21-40)17-16-38-34(42)26-14-12-25(13-15-26)22-33-35(43)41(24-27-6-1-2-9-30(27)37)31-10-3-4-11-32(31)44-33/h1-15,22-23H,16-21,24H2,(H,38,42)/b33-22-.

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

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 627.19 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46249997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).