1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

C12H12ClNO4S — CID 4290555

IUPAC1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCOC(C)OC(=O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO4S/c1-7(17-2)18-10(15)6-14-11-8(13)4-3-5-9(11)19-12(14)16/h3-5,7H,6H2,1-2H3
InChIKeyKQSJKABMLVNLNQ-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.25
Rot. Bonds4

About 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 4290555) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID4290555
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCOC(C)OC(=O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO4S/c1-7(17-2)18-10(15)6-14-11-8(13)4-3-5-9(11)19-12(14)16/h3-5,7H,6H2,1-2H3
InChIKeyKQSJKABMLVNLNQ-UHFFFAOYSA-N
XLogP2.25
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benazolin
CID 19662
Benazolin-ethyl
CID 3034351
Benazolin-potassium
CID 23703973
Ethyl 5-chloro-2-oxo-2H-benzothiazole-3-acetate
CID 14221219
4-Chlorooxobenzothiazolin 3-yl-acetic acid
CID 18354181
Ethyl 2-(7-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 29920636
Benazolin-dimethylammonium
CID 170071
Benazolin-ethyl Impurity 4
CID 13040939
sodium 4-chloro-2-oxo-2H-benzothiazole-3-acetate
CID 23662536
2-(4-Chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 41097979
2-Butenyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 2058774
Benazolin-methyl ester
CID 817984

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 4290555) is 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is COC(C)OC(=O)Cn1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is KQSJKABMLVNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-7(17-2)18-10(15)6-14-11-8(13)4-3-5-9(11)19-12(14)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 301.75 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 4290555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).