2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate

C20H21NO3S — CID 55320432

IUPAC2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCc1cccc(OCCOC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H21NO3S/c1-15-6-4-7-16(14-15)23-12-13-24-20(22)11-5-10-19-21-17-8-2-3-9-18(17)25-19/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyPXJBVIXQBJGIQQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.55
Rot. Bonds8

About 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate

2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 55320432) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID55320432
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCc1cccc(OCCOC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H21NO3S/c1-15-6-4-7-16(14-15)23-12-13-24-20(22)11-5-10-19-21-17-8-2-3-9-18(17)25-19/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyPXJBVIXQBJGIQQ-UHFFFAOYSA-N
XLogP4.55
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 29361749
2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 34389309
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
2-(1,3-benzothiazol-2-ylmethoxy)-N-methyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 24552185
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 46610387
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate
CID 60554573

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate (CID 55320432) is 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate is Cc1cccc(OCCOC(=O)CCCc2nc3ccccc3s2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is PXJBVIXQBJGIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15-6-4-7-16(14-15)23-12-13-24-20(22)11-5-10-19-21-17-8-2-3-9-18(17)25-19/h2-4,6-9,14H,5,10-13H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate?
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 355.46 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 55320432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).