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

C25H25ClN2O4S — CID 92657085

IUPACethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)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/c2cccc(Cl)c2)S3)C1
InChIInChI=1S/C25H25ClN2O4S/c1-3-32-25(31)18-7-5-11-28(15-18)23(29)17-9-10-21-20(14-17)27(2)24(30)22(33-21)13-16-6-4-8-19(26)12-16/h4,6,8-10,12-14,18H,3,5,7,11,15H2,1-2H3/b22-13-/t18-/m1/s1
InChIKeyMSESAJWIYKEUKC-QLTNSANVSA-N
MW485.01 g/mol
LogP4.86
Rot. Bonds4

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

ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 92657085) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
PubChem CID92657085
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Nameethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)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/c2cccc(Cl)c2)S3)C1
InChIInChI=1S/C25H25ClN2O4S/c1-3-32-25(31)18-7-5-11-28(15-18)23(29)17-9-10-21-20(14-17)27(2)24(30)22(33-21)13-16-6-4-8-19(26)12-16/h4,6,8-10,12-14,18H,3,5,7,11,15H2,1-2H3/b22-13-/t18-/m1/s1
InChIKeyMSESAJWIYKEUKC-QLTNSANVSA-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'}

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657058
2-[(3-chlorophenyl)methylidene]-6-(4-cyclohexylpiperazine-1-carbonyl)-4-methyl-1,4-benzothiazin-3-one
CID 3456694
ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 4638893
(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 46250177
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 42871381
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
CID 29206229
1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
CID 6022474
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 93002142
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate (CID 92657085) is ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)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/c2cccc(Cl)c2)S3)C1.
What is the InChIKey of ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is MSESAJWIYKEUKC-QLTNSANVSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-3-32-25(31)18-7-5-11-28(15-18)23(29)17-9-10-21-20(14-17)27(2)24(30)22(33-21)13-16-6-4-8-19(26)12-16/h4,6,8-10,12-14,18H,3,5,7,11,15H2,1-2H3/b22-13-/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-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 (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92657085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).