2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid

C15H17NO5S — CID 70341775

IUPAC2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid
SMILESCCOC(=O)c1ccc(CSC(C(=O)O)N2CCC2=O)cc1
InChIInChI=1S/C15H17NO5S/c1-2-21-15(20)11-5-3-10(4-6-11)9-22-13(14(18)19)16-8-7-12(16)17/h3-6,13H,2,7-9H2,1H3,(H,18,19)
InChIKeyBMSWQUZPGDJLPG-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.74
Rot. Bonds7

About 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid

2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid (PubChem CID 70341775) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid
PubChem CID70341775
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid
SMILESCCOC(=O)c1ccc(CSC(C(=O)O)N2CCC2=O)cc1
InChIInChI=1S/C15H17NO5S/c1-2-21-15(20)11-5-3-10(4-6-11)9-22-13(14(18)19)16-8-7-12(16)17/h3-6,13H,2,7-9H2,1H3,(H,18,19)
InChIKeyBMSWQUZPGDJLPG-UHFFFAOYSA-N
XLogP1.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate
CID 15632249
ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 13302179
prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate
CID 142642821
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid?
The IUPAC name of 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid (CID 70341775) is 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid?
The canonical SMILES for 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid is CCOC(=O)c1ccc(CSC(C(=O)O)N2CCC2=O)cc1.
What is the InChIKey of 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid?
The InChIKey is BMSWQUZPGDJLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-2-21-15(20)11-5-3-10(4-6-11)9-22-13(14(18)19)16-8-7-12(16)17/h3-6,13H,2,7-9H2,1H3,(H,18,19).
What are the key properties of 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid?
2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid has a molecular weight of 323.37 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid is sourced from PubChem (CID 70341775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).