ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate

C17H16FNO2S — CID 34883459

IUPACethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)[C@H]1Sc2ccccc2N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H16FNO2S/c1-2-21-17(20)16-15(11-7-9-12(18)10-8-11)19-13-5-3-4-6-14(13)22-16/h3-10,15-16,19H,2H2,1H3/t15-,16-/m0/s1
InChIKeyZYEVIBONAYZRHO-HOTGVXAUSA-N
MW317.39 g/mol
LogP4.02
Rot. Bonds3

About ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate

ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 34883459) has the molecular formula C17H16FNO2S and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
PubChem CID34883459
Molecular FormulaC17H16FNO2S
Molecular Weight317.39 g/mol
Exact Mass317.09
IUPAC Nameethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)[C@H]1Sc2ccccc2N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H16FNO2S/c1-2-21-17(20)16-15(11-7-9-12(18)10-8-11)19-13-5-3-4-6-14(13)22-16/h3-10,15-16,19H,2H2,1H3/t15-,16-/m0/s1
InChIKeyZYEVIBONAYZRHO-HOTGVXAUSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.02
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 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
CID 42643703
Ethyl 2-[2-(2-fluorophenyl)-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 13690779
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
3-[2-Fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid
CID 59369131
Amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate
CID 70973360
Ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate
CID 139983416
ethyl 2-(7-fluoro-10H-phenothiazin-2-yl)acetate
CID 141547643
ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate
CID 144804985
ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 134916149

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (CID 34883459) is ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is CCOC(=O)[C@H]1Sc2ccccc2N[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is ZYEVIBONAYZRHO-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H16FNO2S/c1-2-21-17(20)16-15(11-7-9-12(18)10-8-11)19-13-5-3-4-6-14(13)22-16/h3-10,15-16,19H,2H2,1H3/t15-,16-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 34883459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).