[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C20H19NO5S — CID 55310936

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCSc1ccc(C(=O)COC(=O)CCCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C20H19NO5S/c1-27-15-10-8-14(9-11-15)17(22)13-25-19(23)7-4-12-21-16-5-2-3-6-18(16)26-20(21)24/h2-3,5-6,8-11H,4,7,12-13H2,1H3
InChIKeyMNPSLZHPTRSYDG-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.52
Rot. Bonds8

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 55310936) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID55310936
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCSc1ccc(C(=O)COC(=O)CCCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C20H19NO5S/c1-27-15-10-8-14(9-11-15)17(22)13-25-19(23)7-4-12-21-16-5-2-3-6-18(16)26-20(21)24/h2-3,5-6,8-11H,4,7,12-13H2,1H3
InChIKeyMNPSLZHPTRSYDG-UHFFFAOYSA-N
XLogP3.52
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9380892
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728297
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726638
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250446
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726558
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250658
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 55310936) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is CSc1ccc(C(=O)COC(=O)CCCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is MNPSLZHPTRSYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-27-15-10-8-14(9-11-15)17(22)13-25-19(23)7-4-12-21-16-5-2-3-6-18(16)26-20(21)24/h2-3,5-6,8-11H,4,7,12-13H2,1H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 385.44 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 55310936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).