ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate

C15H12N2O2S — CID 95909727

IUPACethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccncc3)sc2c1
InChIInChI=1S/C15H12N2O2S/c1-2-19-15(18)11-3-4-12-13(9-11)20-14(17-12)10-5-7-16-8-6-10/h3-9H,2H2,1H3
InChIKeyVJTMWEDGKJYDHA-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.54
Rot. Bonds3

About ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate

ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate (PubChem CID 95909727) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
PubChem CID95909727
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Nameethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccncc3)sc2c1
InChIInChI=1S/C15H12N2O2S/c1-2-19-15(18)11-3-4-12-13(9-11)20-14(17-12)10-5-7-16-8-6-10/h3-9H,2H2,1H3
InChIKeyVJTMWEDGKJYDHA-UHFFFAOYSA-N
XLogP3.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233
prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
CID 95909734
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
prop-2-enyl 2-(4-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95909677
prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate
CID 95909675
2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
CID 39105403
ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate
CID 164843030
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
2-methyl-1-[(2-pyridin-4-yl-1,3-benzothiazol-6-yl)oxy]propan-2-amine
CID 82190090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate (CID 95909727) is ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(-c3ccncc3)sc2c1.
What is the InChIKey of ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate?
The InChIKey is VJTMWEDGKJYDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-2-19-15(18)11-3-4-12-13(9-11)20-14(17-12)10-5-7-16-8-6-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate?
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 95909727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).