(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate

C18H21NO4S — CID 17488259

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)on1
InChIInChI=1S/C18H21NO4S/c1-12-9-13(23-19-12)11-24-15-8-6-5-7-14(15)17(21)22-10-16(20)18(2,3)4/h5-9H,10-11H2,1-4H3
InChIKeyTWBYSLIHBQXQEK-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.05
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate

(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate (PubChem CID 17488259) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
PubChem CID17488259
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)on1
InChIInChI=1S/C18H21NO4S/c1-12-9-13(23-19-12)11-24-15-8-6-5-7-14(15)17(21)22-10-16(20)18(2,3)4/h5-9H,10-11H2,1-4H3
InChIKeyTWBYSLIHBQXQEK-UHFFFAOYSA-N
XLogP4.05
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444069
N-(4-amino-3,5-dichlorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55522562
(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444206
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 55433955
N-(1-hydroxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 110887316
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444341
N-(3,3-diphenylpropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030247
methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 55433637
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-(3-methylphenyl)benzamide
CID 51246069
N-(4-bromophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55433932
propan-2-yl 3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 134037145
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55867348

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate (CID 17488259) is (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate is Cc1cc(CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)on1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is TWBYSLIHBQXQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-9-13(23-19-12)11-24-15-8-6-5-7-14(15)17(21)22-10-16(20)18(2,3)4/h5-9H,10-11H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 347.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 17488259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).