ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate

C25H27N3O6S — CID 4155230

IUPACethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccc(OC)c(OC)c2)S3)CC1
InChIInChI=1S/C25H27N3O6S/c1-4-34-25(31)28-11-9-27(10-12-28)24(30)17-6-8-21-18(15-17)26-23(29)22(35-21)14-16-5-7-19(32-2)20(13-16)33-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyJJLMQRVTGFNERM-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate (PubChem CID 4155230) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
PubChem CID4155230
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Nameethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccc(OC)c(OC)c2)S3)CC1
InChIInChI=1S/C25H27N3O6S/c1-4-34-25(31)28-11-9-27(10-12-28)24(30)17-6-8-21-18(15-17)26-23(29)22(35-21)14-16-5-7-19(32-2)20(13-16)33-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyJJLMQRVTGFNERM-UHFFFAOYSA-N
XLogP3.70
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 3703378
2-[(3,4-dimethoxyphenyl)methylidene]-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4155226
ethyl 1-[(2Z)-2-benzylidene-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 6257314
ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 3531021
1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
CID 6022474
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6023150
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259084
6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 4117738
(2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373916
(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 24792851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate (CID 4155230) is ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccc(OC)c(OC)c2)S3)CC1.
What is the InChIKey of ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate?
The InChIKey is JJLMQRVTGFNERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-4-34-25(31)28-11-9-27(10-12-28)24(30)17-6-8-21-18(15-17)26-23(29)22(35-21)14-16-5-7-19(32-2)20(13-16)33-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 4155230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).