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

C17H23NO4S — CID 162664881

IUPACbutyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate
SMILESC=CCN1C(CC(=O)OCCCC)c2cccc(C)c2S1(=O)=O
InChIInChI=1S/C17H23NO4S/c1-4-6-11-22-16(19)12-15-14-9-7-8-13(3)17(14)23(20,21)18(15)10-5-2/h5,7-9,15H,2,4,6,10-12H2,1,3H3
InChIKeyQQRXBGDONCQSNB-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.96
Rot. Bonds7

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

butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate (PubChem CID 162664881) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate
PubChem CID162664881
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namebutyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate
SMILESC=CCN1C(CC(=O)OCCCC)c2cccc(C)c2S1(=O)=O
InChIInChI=1S/C17H23NO4S/c1-4-6-11-22-16(19)12-15-14-9-7-8-13(3)17(14)23(20,21)18(15)10-5-2/h5,7-9,15H,2,4,6,10-12H2,1,3H3
InChIKeyQQRXBGDONCQSNB-UHFFFAOYSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate (CID 162664881) is butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate is C=CCN1C(CC(=O)OCCCC)c2cccc(C)c2S1(=O)=O.
What is the InChIKey of butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate?
The InChIKey is QQRXBGDONCQSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-6-11-22-16(19)12-15-14-9-7-8-13(3)17(14)23(20,21)18(15)10-5-2/h5,7-9,15H,2,4,6,10-12H2,1,3H3.
What are the key properties of butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate?
butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate has a molecular weight of 337.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 162664881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).