1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate

C17H15NO4S — CID 2586860

IUPAC1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCc2nc3ccccc3s2)c1OC
InChIInChI=1S/C17H15NO4S/c1-20-13-8-5-6-11(16(13)21-2)17(19)22-10-15-18-12-7-3-4-9-14(12)23-15/h3-9H,10H2,1-2H3
InChIKeyYQPUTBIPBBCFGQ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.67
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate

1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate (PubChem CID 2586860) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
PubChem CID2586860
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCc2nc3ccccc3s2)c1OC
InChIInChI=1S/C17H15NO4S/c1-20-13-8-5-6-11(16(13)21-2)17(19)22-10-15-18-12-7-3-4-9-14(12)23-15/h3-9H,10H2,1-2H3
InChIKeyYQPUTBIPBBCFGQ-UHFFFAOYSA-N
XLogP3.67
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
CID 60564577
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654293
1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
CID 7653236
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate (CID 2586860) is 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCc2nc3ccccc3s2)c1OC.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate?
The InChIKey is YQPUTBIPBBCFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-20-13-8-5-6-11(16(13)21-2)17(19)22-10-15-18-12-7-3-4-9-14(12)23-15/h3-9H,10H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate?
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate has a molecular weight of 329.38 g/mol, XLogP of 3.67, 5 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 2,3-dimethoxybenzoate is sourced from PubChem (CID 2586860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).