1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate

C19H19NO3S — CID 55577577

IUPAC1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H19NO3S/c1-13-7-8-16(14(2)11-13)22-10-9-19(21)23-12-18-20-15-5-3-4-6-17(15)24-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyAWDLPZAHLMIVIL-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.43
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate

1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate (PubChem CID 55577577) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
PubChem CID55577577
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H19NO3S/c1-13-7-8-16(14(2)11-13)22-10-9-19(21)23-12-18-20-15-5-3-4-6-17(15)24-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyAWDLPZAHLMIVIL-UHFFFAOYSA-N
XLogP4.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976980
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803923
N-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenoxy)-N-(2-methoxyethyl)propanamide
CID 55580882
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352525
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 22829849

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate (CID 55577577) is 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate?
The InChIKey is AWDLPZAHLMIVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-13-7-8-16(14(2)11-13)22-10-9-19(21)23-12-18-20-15-5-3-4-6-17(15)24-18/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate?
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate has a molecular weight of 341.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate is sourced from PubChem (CID 55577577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).