[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate

C17H14FNO3S — CID 16524084

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1cccc(F)c1
InChIInChI=1S/C17H14FNO3S/c18-13-5-3-4-12(10-13)17(21)22-11-16(20)19-8-9-23-15-7-2-1-6-14(15)19/h1-7,10H,8-9,11H2
InChIKeyYWBGUIGIKIHYEF-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.12
Rot. Bonds3

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate (PubChem CID 16524084) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
PubChem CID16524084
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1cccc(F)c1
InChIInChI=1S/C17H14FNO3S/c18-13-5-3-4-12(10-13)17(21)22-11-16(20)19-8-9-23-15-7-2-1-6-14(15)19/h1-7,10H,8-9,11H2
InChIKeyYWBGUIGIKIHYEF-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521968
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521682
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530052
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501369
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 31150408
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525107
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42980437
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519684

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate (CID 16524084) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate is O=C(OCC(=O)N1CCSc2ccccc21)c1cccc(F)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is YWBGUIGIKIHYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c18-13-5-3-4-12(10-13)17(21)22-11-16(20)19-8-9-23-15-7-2-1-6-14(15)19/h1-7,10H,8-9,11H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 331.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 16524084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).