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

C15H18F3NO4S — CID 24747487

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

methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747487) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
• PubChem CID: 24747487
• Molecular Formula: C15H18F3NO4S
• Molecular Weight: 365.37 g/mol
• Exact Mass: 365.09
• IUPAC Name: methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
• SMILES: COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)(C)C
• InChI: InChI=1S/C15H18F3NO4S/c1-14(2,3)19-11(8-13(20)23-4)10-7-9(15(16,17)18)5-6-12(10)24(19,21)22/h5-7,11H,8H2,1-4H3/t11-/m0/s1
• InChIKey: YRCUKKDZJNGLQE-NSHDSACASA-N
• XLogP: 3.11
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.37
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747487) is methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-2-tert-butyl-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)N1C(C)(C)C.

What is the InChIKey of methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?

The InChIKey is YRCUKKDZJNGLQE-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-14(2,3)19-11(8-13(20)23-4)10-7-9(15(16,17)18)5-6-12(10)24(19,21)22/h5-7,11H,8H2,1-4H3/t11-/m0/s1.

What are the key properties of methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?

methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 365.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).