methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate

C16H17NO2S — CID 61333975

IUPACmethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate
SMILESCOC(=O)Cc1nc2c(s1)CC(C)(C)c1ccccc1-2
InChIInChI=1S/C16H17NO2S/c1-16(2)9-12-15(10-6-4-5-7-11(10)16)17-13(20-12)8-14(18)19-3/h4-7H,8-9H2,1-3H3
InChIKeyMAWIRMZKDGTZAH-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.36
Rot. Bonds2

About methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate

methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate (PubChem CID 61333975) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate
PubChem CID61333975
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate
SMILESCOC(=O)Cc1nc2c(s1)CC(C)(C)c1ccccc1-2
InChIInChI=1S/C16H17NO2S/c1-16(2)9-12-15(10-6-4-5-7-11(10)16)17-13(20-12)8-14(18)19-3/h4-7H,8-9H2,1-3H3
InChIKeyMAWIRMZKDGTZAH-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate?
The IUPAC name of methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate (CID 61333975) is methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate.
What is the SMILES notation for methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate?
The canonical SMILES for methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate is COC(=O)Cc1nc2c(s1)CC(C)(C)c1ccccc1-2.
What is the InChIKey of methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate?
The InChIKey is MAWIRMZKDGTZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-16(2)9-12-15(10-6-4-5-7-11(10)16)17-13(20-12)8-14(18)19-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate?
methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate has a molecular weight of 287.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate is sourced from PubChem (CID 61333975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).