2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

C13H14N2O4S — CID 110771780

IUPAC2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(Cc1ccc2ncoc2c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O4S/c16-13(15-10-3-4-20(17,18)7-10)6-9-1-2-11-12(5-9)19-8-14-11/h1-2,5,8,10H,3-4,6-7H2,(H,15,16)
InChIKeyCWLYSUZBOPUOLQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.67
Rot. Bonds3

About 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 110771780) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID110771780
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(Cc1ccc2ncoc2c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O4S/c16-13(15-10-3-4-20(17,18)7-10)6-9-1-2-11-12(5-9)19-8-14-11/h1-2,5,8,10H,3-4,6-7H2,(H,15,16)
InChIKeyCWLYSUZBOPUOLQ-UHFFFAOYSA-N
XLogP0.67
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]piperidine-1-carboxylate
CID 110771796
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110774382
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110773979
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 3992284
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771301
2-(5-tert-butyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18860548
N-(1,1-dioxothian-3-yl)-2-(3-hydroxyphenyl)acetamide
CID 63921976
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
2-(3,4-dichlorophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylacetamide
CID 9094568

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 110771780) is 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(Cc1ccc2ncoc2c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is CWLYSUZBOPUOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(15-10-3-4-20(17,18)7-10)6-9-1-2-11-12(5-9)19-8-14-11/h1-2,5,8,10H,3-4,6-7H2,(H,15,16).
What are the key properties of 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 294.33 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-6-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 110771780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).