1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

C16H18F3NO3S — CID 24747573

IUPAC1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1
InChIInChI=1S/C16H18F3NO3S/c1-10(21)8-14-13-9-11(16(17,18)19)6-7-15(13)24(22,23)20(14)12-4-2-3-5-12/h6-7,9,12,14H,2-5,8H2,1H3/t14-/m0/s1
InChIKeyVOFPTXOPHMJVGG-AWEZNQCLSA-N
MW361.39 g/mol
LogP3.67
Rot. Bonds3

About 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 24747573) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID24747573
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1
InChIInChI=1S/C16H18F3NO3S/c1-10(21)8-14-13-9-11(16(17,18)19)6-7-15(13)24(22,23)20(14)12-4-2-3-5-12/h6-7,9,12,14H,2-5,8H2,1H3/t14-/m0/s1
InChIKeyVOFPTXOPHMJVGG-AWEZNQCLSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 24747573) is 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1.
What is the InChIKey of 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is VOFPTXOPHMJVGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c1-10(21)8-14-13-9-11(16(17,18)19)6-7-15(13)24(22,23)20(14)12-4-2-3-5-12/h6-7,9,12,14H,2-5,8H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 361.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 24747573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).