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

C26H28N2O5S — CID 92657058

IUPACethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2ccccc2OC)S3)C1
InChIInChI=1S/C26H28N2O5S/c1-4-33-26(31)19-9-7-13-28(16-19)24(29)18-11-12-22-20(14-18)27(2)25(30)23(34-22)15-17-8-5-6-10-21(17)32-3/h5-6,8,10-12,14-15,19H,4,7,9,13,16H2,1-3H3/b23-15-/t19-/m0/s1
InChIKeyPILGEBVKCVFTNU-MIDMBNTASA-N
MW480.59 g/mol
LogP4.22
Rot. Bonds5

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

ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 92657058) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
PubChem CID92657058
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nameethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2ccccc2OC)S3)C1
InChIInChI=1S/C26H28N2O5S/c1-4-33-26(31)19-9-7-13-28(16-19)24(29)18-11-12-22-20(14-18)27(2)25(30)23(34-22)15-17-8-5-6-10-21(17)32-3/h5-6,8,10-12,14-15,19H,4,7,9,13,16H2,1-3H3/b23-15-/t19-/m0/s1
InChIKeyPILGEBVKCVFTNU-MIDMBNTASA-N
XLogP4.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657085
ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 4638893
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
(2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
CID 92657064
1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
CID 6022474
ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 46250338
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
CID 25162125
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
CID 29206229

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate (CID 92657058) is ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2ccccc2OC)S3)C1.
What is the InChIKey of ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is PILGEBVKCVFTNU-MIDMBNTASA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-4-33-26(31)19-9-7-13-28(16-19)24(29)18-11-12-22-20(14-18)27(2)25(30)23(34-22)15-17-8-5-6-10-21(17)32-3/h5-6,8,10-12,14-15,19H,4,7,9,13,16H2,1-3H3/b23-15-/t19-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92657058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).