ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate

C18H19NO2S — CID 134916149

IUPACethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2NC1Cc1ccccc1
InChIInChI=1S/C18H19NO2S/c1-2-21-18(20)17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-11,15,17,19H,2,12H2,1H3
InChIKeyWGIRKXVUGNYRNS-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.75
Rot. Bonds4

About ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate

ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 134916149) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
PubChem CID134916149
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Nameethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2NC1Cc1ccccc1
InChIInChI=1S/C18H19NO2S/c1-2-21-18(20)17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-11,15,17,19H,2,12H2,1H3
InChIKeyWGIRKXVUGNYRNS-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-{4-[(3,4-dihydro-2H-1,4-benzothiazine-4-carbonyl)amino]phenyl}acetate
CID 16020780
2-Acetyl-4-((3-dimethylamino)propyl)-3,4-dihydro-3-phenyl-2H-1,4-benzothiazine
CID 39233
ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate
CID 14651567
Methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate
CID 22736607
methyl 2-(2-benzyl-3H-1,3-benzothiazol-2-yl)acetate
CID 12371653
ethyl 3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 12371657
ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate
CID 134916201
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate
CID 134916202
methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate
CID 134953789
tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956282
ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956611
ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate
CID 11523840

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (CID 134916149) is ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1Sc2ccccc2NC1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is WGIRKXVUGNYRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-2-21-18(20)17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-11,15,17,19H,2,12H2,1H3.
What are the key properties of ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 134916149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).