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

C17H20F3NO4S — CID 24747361

IUPACmethyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCCC1
InChIInChI=1S/C17H20F3NO4S/c1-25-16(22)10-14-13-9-11(17(18,19)20)7-8-15(13)26(23,24)21(14)12-5-3-2-4-6-12/h7-9,12,14H,2-6,10H2,1H3/t14-/m0/s1
InChIKeyXVBQXYVOVJMMDR-AWEZNQCLSA-N
MW391.41 g/mol
LogP3.65
Rot. Bonds3

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

methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747361) has the molecular formula C17H20F3NO4S and a molecular weight of 391.41 g/mol. Its IUPAC name is methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747361
Molecular FormulaC17H20F3NO4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC Namemethyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCCC1
InChIInChI=1S/C17H20F3NO4S/c1-25-16(22)10-14-13-9-11(17(18,19)20)7-8-15(13)26(23,24)21(14)12-5-3-2-4-6-12/h7-9,12,14H,2-6,10H2,1H3/t14-/m0/s1
InChIKeyXVBQXYVOVJMMDR-AWEZNQCLSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-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)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747361) is methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCCC1.
What is the InChIKey of methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is XVBQXYVOVJMMDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20F3NO4S/c1-25-16(22)10-14-13-9-11(17(18,19)20)7-8-15(13)26(23,24)21(14)12-5-3-2-4-6-12/h7-9,12,14H,2-6,10H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 391.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).