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

C14H16F3NO4S — CID 25011185

IUPACmethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C14H16F3NO4S/c1-8(2)18-11(7-13(19)22-3)10-6-9(14(15,16)17)4-5-12(10)23(18,20)21/h4-6,8,11H,7H2,1-3H3/t11-/m0/s1
InChIKeyGMAJEEGDGXQFQK-NSHDSACASA-N
MW351.35 g/mol
LogP2.72
Rot. Bonds3

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

methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 25011185) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID25011185
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Namemethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C14H16F3NO4S/c1-8(2)18-11(7-13(19)22-3)10-6-9(14(15,16)17)4-5-12(10)23(18,20)21/h4-6,8,11H,7H2,1-3H3/t11-/m0/s1
InChIKeyGMAJEEGDGXQFQK-NSHDSACASA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-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)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 25011185) is methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)C.
What is the InChIKey of methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is GMAJEEGDGXQFQK-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-8(2)18-11(7-13(19)22-3)10-6-9(14(15,16)17)4-5-12(10)23(18,20)21/h4-6,8,11H,7H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 351.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25011185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).