1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate

C18H17NO4S — CID 60564577

IUPAC1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccccc1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C18H17NO4S/c1-21-10-11-22-15-8-4-2-6-13(15)18(20)23-12-17-19-14-7-3-5-9-16(14)24-17/h2-9H,10-12H2,1H3
InChIKeyOSBZPVMZVLALPI-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.68
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate

1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate (PubChem CID 60564577) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
PubChem CID60564577
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccccc1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C18H17NO4S/c1-21-10-11-22-15-8-4-2-6-13(15)18(20)23-12-17-19-14-7-3-5-9-16(14)24-17/h2-9H,10-12H2,1H3
InChIKeyOSBZPVMZVLALPI-UHFFFAOYSA-N
XLogP3.68
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
CID 7653236
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
CID 8837375
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate (CID 60564577) is 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate is COCCOc1ccccc1C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate?
The InChIKey is OSBZPVMZVLALPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-21-10-11-22-15-8-4-2-6-13(15)18(20)23-12-17-19-14-7-3-5-9-16(14)24-17/h2-9H,10-12H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate?
1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate has a molecular weight of 343.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 60564577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).