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

C17H19NO2S — CID 29016564

IUPACethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2c(s1)CC(C)(C)c1ccccc1-2
InChIInChI=1S/C17H19NO2S/c1-4-20-15(19)9-14-18-16-11-7-5-6-8-12(11)17(2,3)10-13(16)21-14/h5-8H,4,9-10H2,1-3H3
InChIKeyADBFVAKCWSULKC-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.75
Rot. Bonds3

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

ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate (PubChem CID 29016564) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate
PubChem CID29016564
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Nameethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2c(s1)CC(C)(C)c1ccccc1-2
InChIInChI=1S/C17H19NO2S/c1-4-20-15(19)9-14-18-16-11-7-5-6-8-12(11)17(2,3)10-13(16)21-14/h5-8H,4,9-10H2,1-3H3
InChIKeyADBFVAKCWSULKC-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate
CID 61333975
ethyl 2-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)acetate
CID 28942113
ethyl 2-(4,4-dimethylchromeno[4,3-d][1,3]thiazol-2-yl)acetate
CID 81140555
methyl 2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)acetate
CID 61336123
ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
CID 28942100
ethyl 2-(5-chloroindeno[1,2-b]pyridin-5-yl)acetate
CID 14792995
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719
ethyl 2-phenylacetate
CID 7590
ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
CID 18708830
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetate
CID 71580227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate (CID 29016564) is ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate is CCOC(=O)Cc1nc2c(s1)CC(C)(C)c1ccccc1-2.
What is the InChIKey of ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate?
The InChIKey is ADBFVAKCWSULKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-4-20-15(19)9-14-18-16-11-7-5-6-8-12(11)17(2,3)10-13(16)21-14/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate?
ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate has a molecular weight of 301.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate is sourced from PubChem (CID 29016564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).