1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate

C18H16ClNO3S — CID 2376698

IUPAC1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C18H16ClNO3S/c1-18(2,23-13-9-7-12(19)8-10-13)17(21)22-11-16-20-14-5-3-4-6-15(14)24-16/h3-10H,11H2,1-2H3
InChIKeyQALDSUUMXSXCTB-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.85
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate

1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 2376698) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID2376698
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C18H16ClNO3S/c1-18(2,23-13-9-7-12(19)8-10-13)17(21)22-11-16-20-14-5-3-4-6-15(14)24-16/h3-10H,11H2,1-2H3
InChIKeyQALDSUUMXSXCTB-UHFFFAOYSA-N
XLogP4.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
(6-methyl-2-pyridinyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 146132488
2-(1,3-benzothiazol-2-ylmethoxy)-N-[2-(4-chlorophenoxy)ethyl]acetamide
CID 24548350
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 121109315
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 2376698) is 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is QALDSUUMXSXCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-18(2,23-13-9-7-12(19)8-10-13)17(21)22-11-16-20-14-5-3-4-6-15(14)24-16/h3-10H,11H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 361.85 g/mol, XLogP of 4.85, 5 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 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 2376698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).