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

C17H16FNO2S — CID 45135694

IUPACethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2NC1c1ccc(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
InChIKeyZYEVIBONAYZRHO-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.02
Rot. Bonds3

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

ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 45135694) has the molecular formula C17H16FNO2S and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
PubChem CID45135694
Molecular FormulaC17H16FNO2S
Molecular Weight317.39 g/mol
Exact Mass317.09
IUPAC Nameethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2NC1c1ccc(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
InChIKeyZYEVIBONAYZRHO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (CID 45135694) is ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1Sc2ccccc2NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is ZYEVIBONAYZRHO-UHFFFAOYSA-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.
What are the key properties of ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
ethyl 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 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 45135694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).