ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C16H18N2O2S — CID 104822757

IUPACethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3ccc(C)nc3)nc21
InChIInChI=1S/C16H18N2O2S/c1-3-20-16(19)12-5-4-6-13-14(12)18-15(21-13)11-8-7-10(2)17-9-11/h7-9,12H,3-6H2,1-2H3
InChIKeyKALXXWHXQVCTOO-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.50
Rot. Bonds3

About ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 104822757) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID104822757
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3ccc(C)nc3)nc21
InChIInChI=1S/C16H18N2O2S/c1-3-20-16(19)12-5-4-6-13-14(12)18-15(21-13)11-8-7-10(2)17-9-11/h7-9,12H,3-6H2,1-2H3
InChIKeyKALXXWHXQVCTOO-UHFFFAOYSA-N
XLogP3.50
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 103570054
ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 106886066
ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide
CID 161008267
ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 177310331
ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 113395648
ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 166419365
2-(6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 114937608
ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 106411462
ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 86815985
ethyl 2-(4-bromo-2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 114905332
ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 103595044
2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64976443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 104822757) is ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(-c3ccc(C)nc3)nc21.
What is the InChIKey of ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is KALXXWHXQVCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-20-16(19)12-5-4-6-13-14(12)18-15(21-13)11-8-7-10(2)17-9-11/h7-9,12H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 104822757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).