methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate

C16H15FN2O4S — CID 25011327

IUPACmethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccncc1
InChIInChI=1S/C16H15FN2O4S/c1-23-16(20)9-14-13-8-12(17)2-3-15(13)24(21,22)19(14)10-11-4-6-18-7-5-11/h2-8,14H,9-10H2,1H3/t14-/m0/s1
InChIKeyKTABLGKRBWJRNQ-AWEZNQCLSA-N
MW350.37 g/mol
LogP2.03
Rot. Bonds4

About methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate

methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 25011327) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID25011327
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Namemethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccncc1
InChIInChI=1S/C16H15FN2O4S/c1-23-16(20)9-14-13-8-12(17)2-3-15(13)24(21,22)19(14)10-11-4-6-18-7-5-11/h2-8,14H,9-10H2,1H3/t14-/m0/s1
InChIKeyKTABLGKRBWJRNQ-AWEZNQCLSA-N
XLogP2.03
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 25011327) is methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccncc1.
What is the InChIKey of methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is KTABLGKRBWJRNQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c1-23-16(20)9-14-13-8-12(17)2-3-15(13)24(21,22)19(14)10-11-4-6-18-7-5-11/h2-8,14H,9-10H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 350.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25011327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).