2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

C15H18FNO4S — CID 24747563

IUPAC2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1
InChIInChI=1S/C15H18FNO4S/c16-10-6-7-14-12(8-10)13(9-15(18)19)17(22(14,20)21)11-4-2-1-3-5-11/h6-8,11,13H,1-5,9H2,(H,18,19)/t13-/m0/s1
InChIKeyPORFMTXNARYLAR-ZDUSSCGKSA-N
MW327.38 g/mol
LogP2.68
Rot. Bonds3

About 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 24747563) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID24747563
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Name2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1
InChIInChI=1S/C15H18FNO4S/c16-10-6-7-14-12(8-10)13(9-15(18)19)17(22(14,20)21)11-4-2-1-3-5-11/h6-8,11,13H,1-5,9H2,(H,18,19)/t13-/m0/s1
InChIKeyPORFMTXNARYLAR-ZDUSSCGKSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 24747563) is 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1.
What is the InChIKey of 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is PORFMTXNARYLAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18FNO4S/c16-10-6-7-14-12(8-10)13(9-15(18)19)17(22(14,20)21)11-4-2-1-3-5-11/h6-8,11,13H,1-5,9H2,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 24747563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).