butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate

C22H22F3NO5S — CID 162671479

IUPACbutyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H22F3NO5S/c1-3-4-12-31-19(27)13-18-16-10-7-8-14(2)20(16)32(29,30)26(18)21(28)15-9-5-6-11-17(15)22(23,24)25/h5-11,18H,3-4,12-13H2,1-2H3
InChIKeyMQVMJRJQIYAJJW-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.63
Rot. Bonds6

About butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate

butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 162671479) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID162671479
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Namebutyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H22F3NO5S/c1-3-4-12-31-19(27)13-18-16-10-7-8-14(2)20(16)32(29,30)26(18)21(28)15-9-5-6-11-17(15)22(23,24)25/h5-11,18H,3-4,12-13H2,1-2H3
InChIKeyMQVMJRJQIYAJJW-UHFFFAOYSA-N
XLogP4.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate (CID 162671479) is butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate is CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is MQVMJRJQIYAJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5S/c1-3-4-12-31-19(27)13-18-16-10-7-8-14(2)20(16)32(29,30)26(18)21(28)15-9-5-6-11-17(15)22(23,24)25/h5-11,18H,3-4,12-13H2,1-2H3.
What are the key properties of butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate?
butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 469.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[7-methyl-1,1-dioxo-2-[2-(trifluoromethyl)benzoyl]-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 162671479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).