1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate

C16H14N2O3S — CID 75413647

IUPAC1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2nc3ccccc3s2)c(=O)[nH]1
InChIInChI=1S/C16H14N2O3S/c1-9-7-10(2)17-15(19)14(9)16(20)21-8-13-18-11-5-3-4-6-12(11)22-13/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyOQKJSRYZISCTQI-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.96
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate

1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 75413647) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID75413647
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2nc3ccccc3s2)c(=O)[nH]1
InChIInChI=1S/C16H14N2O3S/c1-9-7-10(2)17-15(19)14(9)16(20)21-8-13-18-11-5-3-4-6-12(11)22-13/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyOQKJSRYZISCTQI-UHFFFAOYSA-N
XLogP2.96
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
CID 46459730
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate (CID 75413647) is 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCc2nc3ccccc3s2)c(=O)[nH]1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is OQKJSRYZISCTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9-7-10(2)17-15(19)14(9)16(20)21-8-13-18-11-5-3-4-6-12(11)22-13/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 75413647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).