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

C17H20F3NO3S — CID 24747349

IUPAC1-[(3S)-2-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C17H20F3NO3S/c1-11(22)9-15-14-10-12(17(18,19)20)7-8-16(14)25(23,24)21(15)13-5-3-2-4-6-13/h7-8,10,13,15H,2-6,9H2,1H3/t15-/m0/s1
InChIKeyBMOMQALHJRUSPJ-HNNXBMFYSA-N
MW375.41 g/mol
LogP4.06
Rot. Bonds3

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

1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 24747349) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID24747349
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Name1-[(3S)-2-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C17H20F3NO3S/c1-11(22)9-15-14-10-12(17(18,19)20)7-8-16(14)25(23,24)21(15)13-5-3-2-4-6-13/h7-8,10,13,15H,2-6,9H2,1H3/t15-/m0/s1
InChIKeyBMOMQALHJRUSPJ-HNNXBMFYSA-N
XLogP4.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747536
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 25011185
1-[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]propan-2-one
CID 117201707
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050
ethane;1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
CID 142379007
2-cyclohexylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 65139426
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde
CID 117201594
N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide
CID 25011287
2-cyclopentylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 2381216
[(2R)-2-cyclohexylaziridin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102336297
(3S)-1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide
CID 172675159
2-cyclohexyl-4-(trifluoromethyl)aniline
CID 117104242

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 24747349) is 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-cyclohexyl-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)N1C1CCCCC1.
What is the InChIKey of 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is BMOMQALHJRUSPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20F3NO3S/c1-11(22)9-15-14-10-12(17(18,19)20)7-8-16(14)25(23,24)21(15)13-5-3-2-4-6-13/h7-8,10,13,15H,2-6,9H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 375.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 24747349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).