[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C18H15FN2O4S — CID 2621735

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H15FN2O4S/c19-11-4-3-5-12(8-11)20-16(22)10-25-17(23)9-15-18(24)21-13-6-1-2-7-14(13)26-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)/t15-/m0/s1
InChIKeyQIZUONPVTNRATM-HNNXBMFYSA-N
MW374.39 g/mol
LogP2.81
Rot. Bonds5

About [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2621735) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2621735
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H15FN2O4S/c19-11-4-3-5-12(8-11)20-16(22)10-25-17(23)9-15-18(24)21-13-6-1-2-7-14(13)26-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)/t15-/m0/s1
InChIKeyQIZUONPVTNRATM-HNNXBMFYSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

Ethyl 2-(3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl)acetate
CID 2778792
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
Methyl (3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate
CID 651862
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 648790
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 25162872
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 4030942
2-(3-Hydroxy-2H-1,4-benzothiazin-2-yl)-N-phenylethanimidic acid
CID 2834468
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-cyclopentylcarbamoyl-ethyl ester
CID 3227668
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
CID 2128135
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester
CID 2999112
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 4855822

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2621735) is [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is QIZUONPVTNRATM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c19-11-4-3-5-12(8-11)20-16(22)10-25-17(23)9-15-18(24)21-13-6-1-2-7-14(13)26-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)/t15-/m0/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 374.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2621735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).