butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate

C16H23NO4S — CID 162672804

IUPACbutyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
SMILESCCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1CC
InChIInChI=1S/C16H23NO4S/c1-4-6-10-21-15(18)11-14-13-9-7-8-12(3)16(13)22(19,20)17(14)5-2/h7-9,14H,4-6,10-11H2,1-3H3
InChIKeyRDQLDTFDZRFABY-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.79
Rot. Bonds6

About butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate

butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate (PubChem CID 162672804) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
PubChem CID162672804
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namebutyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
SMILESCCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1CC
InChIInChI=1S/C16H23NO4S/c1-4-6-10-21-15(18)11-14-13-9-7-8-12(3)16(13)22(19,20)17(14)5-2/h7-9,14H,4-6,10-11H2,1-3H3
InChIKeyRDQLDTFDZRFABY-UHFFFAOYSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate (CID 162672804) is butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate is CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1CC.
What is the InChIKey of butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The InChIKey is RDQLDTFDZRFABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-4-6-10-21-15(18)11-14-13-9-7-8-12(3)16(13)22(19,20)17(14)5-2/h7-9,14H,4-6,10-11H2,1-3H3.
What are the key properties of butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate has a molecular weight of 325.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 162672804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).