2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one

C28H25FN2O2S — CID 4576350

IUPAC2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(=Cc1ccccc1)S2)N1CCCCC1
InChIInChI=1S/C28H25FN2O2S/c29-23-12-9-21(10-13-23)19-31-24-18-22(27(32)30-15-5-2-6-16-30)11-14-25(24)34-26(28(31)33)17-20-7-3-1-4-8-20/h1,3-4,7-14,17-18H,2,5-6,15-16,19H2
InChIKeyRPMGFXULMQFTKZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.13
Rot. Bonds4

About 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one

2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 4576350) has the molecular formula C28H25FN2O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
PubChem CID4576350
Molecular FormulaC28H25FN2O2S
Molecular Weight472.59 g/mol
Exact Mass472.16
IUPAC Name2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(=Cc1ccccc1)S2)N1CCCCC1
InChIInChI=1S/C28H25FN2O2S/c29-23-12-9-21(10-13-23)19-31-24-18-22(27(32)30-15-5-2-6-16-30)11-14-25(24)34-26(28(31)33)17-20-7-3-1-4-8-20/h1,3-4,7-14,17-18H,2,5-6,15-16,19H2
InChIKeyRPMGFXULMQFTKZ-UHFFFAOYSA-N
XLogP6.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 6154447
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46374116
(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374129
N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5146111
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6154457
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 129431073
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
3-[(3-fluorophenyl)methyl]-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71958204
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one (CID 4576350) is 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one is O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(=Cc1ccccc1)S2)N1CCCCC1.
What is the InChIKey of 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is RPMGFXULMQFTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2S/c29-23-12-9-21(10-13-23)19-31-24-18-22(27(32)30-15-5-2-6-16-30)11-14-25(24)34-26(28(31)33)17-20-7-3-1-4-8-20/h1,3-4,7-14,17-18H,2,5-6,15-16,19H2.
What are the key properties of 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 472.59 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 4576350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).