[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C21H20FN3O4S — CID 27954067

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C1CSc2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4F)CC3)cc2N1
InChIInChI=1S/C21H20FN3O4S/c22-15-3-1-2-4-17(15)24-7-9-25(10-8-24)20(27)12-29-21(28)14-5-6-18-16(11-14)23-19(26)13-30-18/h1-6,11H,7-10,12-13H2,(H,23,26)
InChIKeyJAJGZKJSMRTJBZ-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.38
Rot. Bonds4

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 27954067) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID27954067
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C1CSc2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4F)CC3)cc2N1
InChIInChI=1S/C21H20FN3O4S/c22-15-3-1-2-4-17(15)24-7-9-25(10-8-24)20(27)12-29-21(28)14-5-6-18-16(11-14)23-19(26)13-30-18/h1-6,11H,7-10,12-13H2,(H,23,26)
InChIKeyJAJGZKJSMRTJBZ-UHFFFAOYSA-N
XLogP2.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749
(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 78776780
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 34650637
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926041
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292106
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490408
cyclohexylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239139
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483558

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 27954067) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is O=C1CSc2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4F)CC3)cc2N1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is JAJGZKJSMRTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c22-15-3-1-2-4-17(15)24-7-9-25(10-8-24)20(27)12-29-21(28)14-5-6-18-16(11-14)23-19(26)13-30-18/h1-6,11H,7-10,12-13H2,(H,23,26).
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 27954067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).