methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate

C19H18FNO3S — CID 22736607

IUPACmethyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)C(C)Sc2cc(F)ccc21
InChIInChI=1S/C19H18FNO3S/c1-12-18(22)21(15-9-8-14(20)11-17(15)25-12)16(19(23)24-2)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3
InChIKeyCMGXOFWNMQHPLU-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate

methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate (PubChem CID 22736607) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate
PubChem CID22736607
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Namemethyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)C(C)Sc2cc(F)ccc21
InChIInChI=1S/C19H18FNO3S/c1-12-18(22)21(15-9-8-14(20)11-17(15)25-12)16(19(23)24-2)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3
InChIKeyCMGXOFWNMQHPLU-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 25349
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CID 13690779
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CID 13690795
CID 13690795
CID 13690839
CID 13690839
CID 13690840
CID 13690840
CID 15341963
CID 15341963
CID 18793882
CID 18793882
CID 18793896
CID 18793896
CID 18793960
CID 18793960
CID 21303191
CID 21303191

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate (CID 22736607) is methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1C(=O)C(C)Sc2cc(F)ccc21.
What is the InChIKey of methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate?
The InChIKey is CMGXOFWNMQHPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-12-18(22)21(15-9-8-14(20)11-17(15)25-12)16(19(23)24-2)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3.
What are the key properties of methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate?
methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate has a molecular weight of 359.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)-3-phenylpropanoate is sourced from PubChem (CID 22736607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).