[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C21H17FN2O4S — CID 8841400

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCc1c(COC(=O)C[C@H]2Sc3ccccc3NC2=O)noc1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4S/c1-12-16(24-28-20(12)13-6-8-14(22)9-7-13)11-27-19(25)10-18-21(26)23-15-4-2-3-5-17(15)29-18/h2-9,18H,10-11H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeySYOGZNLYIZSJIA-GOSISDBHSA-N
MW412.44 g/mol
LogP4.34
Rot. Bonds5

About [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 8841400) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID8841400
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCc1c(COC(=O)C[C@H]2Sc3ccccc3NC2=O)noc1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4S/c1-12-16(24-28-20(12)13-6-8-14(22)9-7-13)11-27-19(25)10-18-21(26)23-15-4-2-3-5-17(15)29-18/h2-9,18H,10-11H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeySYOGZNLYIZSJIA-GOSISDBHSA-N
XLogP4.34
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
(2-chloro-6-fluorophenyl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276636
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607047
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16592629
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16570097
2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 134915498
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 51507395
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2478970
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607411

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 8841400) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is Cc1c(COC(=O)C[C@H]2Sc3ccccc3NC2=O)noc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is SYOGZNLYIZSJIA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-12-16(24-28-20(12)13-6-8-14(22)9-7-13)11-27-19(25)10-18-21(26)23-15-4-2-3-5-17(15)29-18/h2-9,18H,10-11H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 412.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 8841400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).