1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione

C21H20N2O3S — CID 44626999

IUPAC1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4o3)cc2)C1=O
InChIInChI=1S/C21H20N2O3S/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-27-20-22-16-7-5-6-8-17(16)26-20/h5-12H,3-4,13H2,1-2H3
InChIKeyKIUFXEWEDXIXQV-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione

1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione (PubChem CID 44626999) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
PubChem CID44626999
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4o3)cc2)C1=O
InChIInChI=1S/C21H20N2O3S/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-27-20-22-16-7-5-6-8-17(16)26-20/h5-12H,3-4,13H2,1-2H3
InChIKeyKIUFXEWEDXIXQV-UHFFFAOYSA-N
XLogP4.80
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Nitro-benzylsulfanyl)-benzooxazole
CID 497456
1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
(1R,2R)-2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 9967252
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373
2-[(2-Nitrophenyl)methylthio]-1,3-benzoxazole
CID 497458
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide
CID 2122382
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949386
2-[[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]thio]benzoxazole
CID 24949534
2-[[6-[4-(2-Methoxyphenyl)-1-piperazinyl]hexyl]thio]benzoxazole
CID 24949535
2-[[4-(3,3-Diethyl-2,4-dioxoazetidin-1-yl)phenyl]methylsulfanyl]-1,3-benzoxazole-5-carboxylic acid
CID 44627000
N-{4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl}acetamide
CID 5931639

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione (CID 44626999) is 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione is CCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4o3)cc2)C1=O.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The InChIKey is KIUFXEWEDXIXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-27-20-22-16-7-5-6-8-17(16)26-20/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione has a molecular weight of 380.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione is sourced from PubChem (CID 44626999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).