(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C25H21NO4S — CID 18079661

IUPAC(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H21NO4S/c1-16-22(17(2)30-26-16)15-31-24-10-6-5-9-21(24)25(28)29-14-23(27)20-12-11-18-7-3-4-8-19(18)13-20/h3-13H,14-15H2,1-2H3
InChIKeyYKCDYRKAQWKAQN-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.78
Rot. Bonds7

About (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 18079661) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID18079661
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H21NO4S/c1-16-22(17(2)30-26-16)15-31-24-10-6-5-9-21(24)25(28)29-14-23(27)20-12-11-18-7-3-4-8-19(18)13-20/h3-13H,14-15H2,1-2H3
InChIKeyYKCDYRKAQWKAQN-UHFFFAOYSA-N
XLogP5.78
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 30926410
(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186546
2-(4-methoxyphenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186464
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186566
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186553
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31752041
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530154
dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345944
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
CID 41237251
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270038
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55304620
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270043

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 18079661) is (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is YKCDYRKAQWKAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-16-22(17(2)30-26-16)15-31-24-10-6-5-9-21(24)25(28)29-14-23(27)20-12-11-18-7-3-4-8-19(18)13-20/h3-13H,14-15H2,1-2H3.
What are the key properties of (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 431.51 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 18079661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).