ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate

C23H28N3O3S+ — CID 11935778

IUPACethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3S/c1-2-29-23(28)25-14-12-24(13-15-25)16-22(27)26-19-10-6-7-11-21(19)30-17-20(26)18-8-4-3-5-9-18/h3-11,20H,2,12-17H2,1H3/p+1/t20-/m0/s1
InChIKeyHUIHXNZLZFMKGF-FQEVSTJZSA-O
MW426.56 g/mol
LogP2.22
Rot. Bonds4

About ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate (PubChem CID 11935778) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate
PubChem CID11935778
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Nameethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3S/c1-2-29-23(28)25-14-12-24(13-15-25)16-22(27)26-19-10-6-7-11-21(19)30-17-20(26)18-8-4-3-5-9-18/h3-11,20H,2,12-17H2,1H3/p+1/t20-/m0/s1
InChIKeyHUIHXNZLZFMKGF-FQEVSTJZSA-O
XLogP2.22
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
CID 7699247
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate
CID 7696027
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7701742
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696312
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696315
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium
CID 9053809
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate
CID 40984977
5-chloro-2-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethoxy]benzamide
CID 51583440
5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione
CID 45354102
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544037
ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
CID 46894218

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate (CID 11935778) is ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is HUIHXNZLZFMKGF-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-2-29-23(28)25-14-12-24(13-15-25)16-22(27)26-19-10-6-7-11-21(19)30-17-20(26)18-8-4-3-5-9-18/h3-11,20H,2,12-17H2,1H3/p+1/t20-/m0/s1.
What are the key properties of ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 11935778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).