methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate

C13H16FNO4S — CID 24747486

IUPACmethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C13H16FNO4S/c1-8(2)15-11(7-13(16)19-3)10-6-9(14)4-5-12(10)20(15,17)18/h4-6,8,11H,7H2,1-3H3/t11-/m0/s1
InChIKeyZESBCNIDGMJXPA-NSHDSACASA-N
MW301.34 g/mol
LogP1.84
Rot. Bonds3

About methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate

methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747486) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747486
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Namemethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C13H16FNO4S/c1-8(2)15-11(7-13(16)19-3)10-6-9(14)4-5-12(10)20(15,17)18/h4-6,8,11H,7H2,1-3H3/t11-/m0/s1
InChIKeyZESBCNIDGMJXPA-NSHDSACASA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate (CID 24747486) is methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C.
What is the InChIKey of methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is ZESBCNIDGMJXPA-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8(2)15-11(7-13(16)19-3)10-6-9(14)4-5-12(10)20(15,17)18/h4-6,8,11H,7H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 301.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).