1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate

C18H17NO4S — CID 2500972

IUPAC1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H17NO4S/c1-3-22-14-9-8-12(10-15(14)21-2)18(20)23-11-17-19-13-6-4-5-7-16(13)24-17/h4-10H,3,11H2,1-2H3
InChIKeyFIEWBLXYFIXSNH-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.06
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate

1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate (PubChem CID 2500972) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
PubChem CID2500972
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H17NO4S/c1-3-22-14-9-8-12(10-15(14)21-2)18(20)23-11-17-19-13-6-4-5-7-16(13)24-17/h4-10H,3,11H2,1-2H3
InChIKeyFIEWBLXYFIXSNH-UHFFFAOYSA-N
XLogP4.06
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654293
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
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 2,3-dimethoxybenzoate
CID 2586860
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135734742
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate (CID 2500972) is 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate?
The InChIKey is FIEWBLXYFIXSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-3-22-14-9-8-12(10-15(14)21-2)18(20)23-11-17-19-13-6-4-5-7-16(13)24-17/h4-10H,3,11H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate?
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate has a molecular weight of 343.40 g/mol, XLogP of 4.06, 6 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 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 2500972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).