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

C16H18F3NO4S — CID 24747500

IUPACmethyl 2-[(3S)-2-cyclopentyl-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)N1C1CCCC1
InChIInChI=1S/C16H18F3NO4S/c1-24-15(21)9-13-12-8-10(16(17,18)19)6-7-14(12)25(22,23)20(13)11-4-2-3-5-11/h6-8,11,13H,2-5,9H2,1H3/t13-/m0/s1
InChIKeyMMBXXDARSKNSDM-ZDUSSCGKSA-N
MW377.38 g/mol
LogP3.26
Rot. Bonds3

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

methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747500) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747500
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Namemethyl 2-[(3S)-2-cyclopentyl-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)N1C1CCCC1
InChIInChI=1S/C16H18F3NO4S/c1-24-15(21)9-13-12-8-10(16(17,18)19)6-7-14(12)25(22,23)20(13)11-4-2-3-5-11/h6-8,11,13H,2-5,9H2,1H3/t13-/m0/s1
InChIKeyMMBXXDARSKNSDM-ZDUSSCGKSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-2-cyclopentyl-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-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747500) is methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-cyclopentyl-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)N1C1CCCC1.
What is the InChIKey of methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is MMBXXDARSKNSDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-24-15(21)9-13-12-8-10(16(17,18)19)6-7-14(12)25(22,23)20(13)11-4-2-3-5-11/h6-8,11,13H,2-5,9H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 377.38 g/mol, XLogP of 3.26, 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-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).