methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate

C15H13NO3S — CID 163359620

IUPACmethyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc3c(c2)C(=O)CCC3)n1
InChIInChI=1S/C15H13NO3S/c1-19-15(18)12-8-20-14(16-12)10-6-5-9-3-2-4-13(17)11(9)7-10/h5-8H,2-4H2,1H3
InChIKeyITDKZGUOVWHQIY-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.12
Rot. Bonds2

About methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate

methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 163359620) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID163359620
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Namemethyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc3c(c2)C(=O)CCC3)n1
InChIInChI=1S/C15H13NO3S/c1-19-15(18)12-8-20-14(16-12)10-6-5-9-3-2-4-13(17)11(9)7-10/h5-8H,2-4H2,1H3
InChIKeyITDKZGUOVWHQIY-UHFFFAOYSA-N
XLogP3.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-amino-1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 163359622
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
7-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 4520936
methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498453
methyl 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 121339129
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 166448386
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 169498575

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate (CID 163359620) is methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc3c(c2)C(=O)CCC3)n1.
What is the InChIKey of methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is ITDKZGUOVWHQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-15(18)12-8-20-14(16-12)10-6-5-9-3-2-4-13(17)11(9)7-10/h5-8H,2-4H2,1H3.
What are the key properties of methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163359620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).