2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid

C22H20N2O5S — CID 44627000

IUPAC2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid
SMILESCCC1(CC)C(=O)N(c2ccc(CSc3nc4cc(C(=O)O)ccc4o3)cc2)C1=O
InChIInChI=1S/C22H20N2O5S/c1-3-22(4-2)19(27)24(20(22)28)15-8-5-13(6-9-15)12-30-21-23-16-11-14(18(25)26)7-10-17(16)29-21/h5-11H,3-4,12H2,1-2H3,(H,25,26)
InChIKeyJWJMGNYAKNROTK-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.50
Rot. Bonds7

About 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid

2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 44627000) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID44627000
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid
SMILESCCC1(CC)C(=O)N(c2ccc(CSc3nc4cc(C(=O)O)ccc4o3)cc2)C1=O
InChIInChI=1S/C22H20N2O5S/c1-3-22(4-2)19(27)24(20(22)28)15-8-5-13(6-9-15)12-30-21-23-16-11-14(18(25)26)7-10-17(16)29-21/h5-11H,3-4,12H2,1-2H3,(H,25,26)
InChIKeyJWJMGNYAKNROTK-UHFFFAOYSA-N
XLogP4.50
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid (CID 44627000) is 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid is CCC1(CC)C(=O)N(c2ccc(CSc3nc4cc(C(=O)O)ccc4o3)cc2)C1=O.
What is the InChIKey of 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is JWJMGNYAKNROTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-22(4-2)19(27)24(20(22)28)15-8-5-13(6-9-15)12-30-21-23-16-11-14(18(25)26)7-10-17(16)29-21/h5-11H,3-4,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid?
2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 44627000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).