ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate

C25H25ClN2O4S — CID 4638893

IUPACethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)C(=Cc2ccccc2Cl)S3)CC1
InChIInChI=1S/C25H25ClN2O4S/c1-3-32-25(31)16-10-12-28(13-11-16)23(29)18-8-9-21-20(14-18)27(2)24(30)22(33-21)15-17-6-4-5-7-19(17)26/h4-9,14-16H,3,10-13H2,1-2H3
InChIKeyIPXVOONOAFYORK-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.86
Rot. Bonds4

About ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate (PubChem CID 4638893) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
PubChem CID4638893
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Nameethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)C(=Cc2ccccc2Cl)S3)CC1
InChIInChI=1S/C25H25ClN2O4S/c1-3-32-25(31)16-10-12-28(13-11-16)23(29)18-8-9-21-20(14-18)27(2)24(30)22(33-21)15-17-6-4-5-7-19(17)26/h4-9,14-16H,3,10-13H2,1-2H3
InChIKeyIPXVOONOAFYORK-UHFFFAOYSA-N
XLogP4.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657058
(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
CID 46250452
ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657085
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 46250243
ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 46250338
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
CID 6022474
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
ethyl 1-[(2Z)-2-benzylidene-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 6257314
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 46250478
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate (CID 4638893) is ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)C(=Cc2ccccc2Cl)S3)CC1.
What is the InChIKey of ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate?
The InChIKey is IPXVOONOAFYORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-3-32-25(31)16-10-12-28(13-11-16)23(29)18-8-9-21-20(14-18)27(2)24(30)22(33-21)15-17-6-4-5-7-19(17)26/h4-9,14-16H,3,10-13H2,1-2H3.
What are the key properties of ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 485.01 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 4638893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).