methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate

C19H14N2O3S — CID 16764779

IUPACmethyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(SCc3ccc4ccccc4n3)nc2c1
InChIInChI=1S/C19H14N2O3S/c1-23-18(22)13-7-9-17-16(10-13)21-19(24-17)25-11-14-8-6-12-4-2-3-5-15(12)20-14/h2-10H,11H2,1H3
InChIKeyXXSMKUFKWFHASI-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.45
Rot. Bonds4

About methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate

methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 16764779) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
PubChem CID16764779
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Namemethyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(SCc3ccc4ccccc4n3)nc2c1
InChIInChI=1S/C19H14N2O3S/c1-23-18(22)13-7-9-17-16(10-13)21-19(24-17)25-11-14-8-6-12-4-2-3-5-15(12)20-14/h2-10H,11H2,1H3
InChIKeyXXSMKUFKWFHASI-UHFFFAOYSA-N
XLogP4.45
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 19384301
methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate
CID 139812473
methyl 2-(bromomethyl)quinoline-7-carboxylate
CID 168980645
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl phenazine-2-carboxylate
CID 617185
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912

Frequently Asked Questions

What is the IUPAC name of methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate (CID 16764779) is methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(SCc3ccc4ccccc4n3)nc2c1.
What is the InChIKey of methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is XXSMKUFKWFHASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-23-18(22)13-7-9-17-16(10-13)21-19(24-17)25-11-14-8-6-12-4-2-3-5-15(12)20-14/h2-10H,11H2,1H3.
What are the key properties of methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 16764779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).