2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C17H14ClNO4S — CID 7835978

IUPAC2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO4S/c18-12-5-7-13(8-6-12)21-9-10-22-16(20)11-24-17-19-14-3-1-2-4-15(14)23-17/h1-8H,9-11H2
InChIKeyAWHHKMOLHCCJSK-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.20
Rot. Bonds7

About 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7835978) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7835978
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO4S/c18-12-5-7-13(8-6-12)21-9-10-22-16(20)11-24-17-19-14-3-1-2-4-15(14)23-17/h1-8H,9-11H2
InChIKeyAWHHKMOLHCCJSK-UHFFFAOYSA-N
XLogP4.20
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835977
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55821968
(5-fluoroquinolin-8-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55649258
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 1238722
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 30016511

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7835978) is 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C(CSc1nc2ccccc2o1)OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is AWHHKMOLHCCJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c18-12-5-7-13(8-6-12)21-9-10-22-16(20)11-24-17-19-14-3-1-2-4-15(14)23-17/h1-8H,9-11H2.
What are the key properties of 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 363.82 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7835978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).