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

C21H25NO4S — CID 162668504

IUPACbutyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
SMILESCCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C21H25NO4S/c1-3-4-13-26-20(23)14-19-18-12-8-9-16(2)21(18)27(24,25)22(19)15-17-10-6-5-7-11-17/h5-12,19H,3-4,13-15H2,1-2H3
InChIKeyZMERSFMRTYXBSY-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.97
Rot. Bonds7

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

butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate (PubChem CID 162668504) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
PubChem CID162668504
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namebutyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
SMILESCCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C21H25NO4S/c1-3-4-13-26-20(23)14-19-18-12-8-9-16(2)21(18)27(24,25)22(19)15-17-10-6-5-7-11-17/h5-12,19H,3-4,13-15H2,1-2H3
InChIKeyZMERSFMRTYXBSY-UHFFFAOYSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.97
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-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate (CID 162668504) is butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate is CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The InChIKey is ZMERSFMRTYXBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-4-13-26-20(23)14-19-18-12-8-9-16(2)21(18)27(24,25)22(19)15-17-10-6-5-7-11-17/h5-12,19H,3-4,13-15H2,1-2H3.
What are the key properties of butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate has a molecular weight of 387.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 162668504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).