2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate

C20H19NO4S — CID 78822419

IUPAC2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19NO4S/c1-2-17(22)14-7-9-15(10-8-14)25-13-20(23)24-12-11-19-21-16-5-3-4-6-18(16)26-19/h3-10H,2,11-13H2,1H3
InChIKeyUCNHPEADTOORGO-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.05
Rot. Bonds8

About 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate

2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate (PubChem CID 78822419) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
PubChem CID78822419
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19NO4S/c1-2-17(22)14-7-9-15(10-8-14)25-13-20(23)24-12-11-19-21-16-5-3-4-6-18(16)26-19/h3-10H,2,11-13H2,1H3
InChIKeyUCNHPEADTOORGO-UHFFFAOYSA-N
XLogP4.05
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate
CID 7854998
1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805452
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 34389309
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
4-(2-amino-2-oxoethoxy)-N-(1,3-benzothiazol-2-ylmethyl)benzamide
CID 24543302
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
CID 13285733

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate (CID 78822419) is 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate?
The InChIKey is UCNHPEADTOORGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-2-17(22)14-7-9-15(10-8-14)25-13-20(23)24-12-11-19-21-16-5-3-4-6-18(16)26-19/h3-10H,2,11-13H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate?
2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate has a molecular weight of 369.44 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 78822419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).