(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one

C34H27F4N3O2S — CID 46374116

About (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one

(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one (PubChem CID 46374116) has the molecular formula C34H27F4N3O2S and a molecular weight of 617.67 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
• PubChem CID: 46374116
• Molecular Formula: C34H27F4N3O2S
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.18
• IUPAC Name: (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
• SMILES: O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C34H27F4N3O2S/c35-27-12-9-24(10-13-27)22-41-29-20-25(11-14-30(29)44-31(33(41)43)19-23-5-2-1-3-6-23)32(42)40-17-15-39(16-18-40)28-8-4-7-26(21-28)34(36,37)38/h1-14,19-21H,15-18,22H2/b31-19-
• InChIKey: NYVAARJXBTVZFD-DXJNIWACSA-N
• XLogP: 7.49
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one?

The IUPAC name of (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one (CID 46374116) is (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one.

What is the SMILES notation for (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one?

The canonical SMILES for (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one is O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one?

The InChIKey is NYVAARJXBTVZFD-DXJNIWACSA-N. The full InChI is InChI=1S/C34H27F4N3O2S/c35-27-12-9-24(10-13-27)22-41-29-20-25(11-14-30(29)44-31(33(41)43)19-23-5-2-1-3-6-23)32(42)40-17-15-39(16-18-40)28-8-4-7-26(21-28)34(36,37)38/h1-14,19-21H,15-18,22H2/b31-19-.

What are the key properties of (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one?

(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one has a molecular weight of 617.67 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46374116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).