(2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate

C17H15NO3S — CID 2354514

IUPAC(2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCc1ccc2sc(C)nc2c1
InChIInChI=1S/C17H15NO3S/c1-11-18-14-9-12(7-8-16(14)22-11)10-21-17(19)13-5-3-4-6-15(13)20-2/h3-9H,10H2,1-2H3
InChIKeyAQEMUUUIAKUPDM-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.97
Rot. Bonds4

About (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate

(2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate (PubChem CID 2354514) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate
PubChem CID2354514
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCc1ccc2sc(C)nc2c1
InChIInChI=1S/C17H15NO3S/c1-11-18-14-9-12(7-8-16(14)22-11)10-21-17(19)13-5-3-4-6-15(13)20-2/h3-9H,10H2,1-2H3
InChIKeyAQEMUUUIAKUPDM-UHFFFAOYSA-N
XLogP3.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate?
The IUPAC name of (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate (CID 2354514) is (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate.
What is the SMILES notation for (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate?
The canonical SMILES for (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate is COc1ccccc1C(=O)OCc1ccc2sc(C)nc2c1.
What is the InChIKey of (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate?
The InChIKey is AQEMUUUIAKUPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-18-14-9-12(7-8-16(14)22-11)10-21-17(19)13-5-3-4-6-15(13)20-2/h3-9H,10H2,1-2H3.
What are the key properties of (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate?
(2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate has a molecular weight of 313.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate is sourced from PubChem (CID 2354514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).