ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate

C17H15NO2S — CID 164888413

IUPACethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2N=C1c1ccccc1
InChIInChI=1S/C17H15NO2S/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)18-13-10-6-7-11-14(13)21-16/h3-11,16H,2H2,1H3
InChIKeyIZUCYUNRUNZPDF-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.84
Rot. Bonds3

About ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate

ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 164888413) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate
PubChem CID164888413
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Nameethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2N=C1c1ccccc1
InChIInChI=1S/C17H15NO2S/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)18-13-10-6-7-11-14(13)21-16/h3-11,16H,2H2,1H3
InChIKeyIZUCYUNRUNZPDF-UHFFFAOYSA-N
XLogP3.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 3268137
Ethyl 3-[2-(3-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-oxopropanoate
CID 358408
4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-2H-pyran-2-one
CID 135400380
2H-1,4-Benzothiazine-2-carboxylic acid, 2-methyl-3-phenyl-, ethyl ester
CID 354061
8-Fluoro-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 367309
8-Fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 393916
3-Phenyl-2h-1,4-benzothiazin-2-one
CID 12478396
(R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine
CID 139197557
(R*)-3-Ethoxycarbonyl-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197559
4-Phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate
CID 3268136
4-(4-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 4737159
(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7109740

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate (CID 164888413) is ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1Sc2ccccc2N=C1c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is IZUCYUNRUNZPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)18-13-10-6-7-11-14(13)21-16/h3-11,16H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate?
ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 164888413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).