N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide

C13H14N2O5S — CID 110766510

IUPACN-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
SMILESCn1c(=O)oc2cc(C(=O)NC3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C13H14N2O5S/c1-15-10-3-2-8(6-11(10)20-13(15)17)12(16)14-9-4-5-21(18,19)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,14,16)
InChIKeyUYKUECAQXYNJAA-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.05
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide (PubChem CID 110766510) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
PubChem CID110766510
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
SMILESCn1c(=O)oc2cc(C(=O)NC3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C13H14N2O5S/c1-15-10-3-2-8(6-11(10)20-13(15)17)12(16)14-9-4-5-21(18,19)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,14,16)
InChIKeyUYKUECAQXYNJAA-UHFFFAOYSA-N
XLogP0.05
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
N-[(3R)-1,1-dioxothiolan-3-yl]-1-propan-2-ylindole-6-carboxamide
CID 97264616
6-(cyclohexanecarbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 11184510
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7186323
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2963677
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7126622
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide (CID 110766510) is N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide is Cn1c(=O)oc2cc(C(=O)NC3CCS(=O)(=O)C3)ccc21.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide?
The InChIKey is UYKUECAQXYNJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-15-10-3-2-8(6-11(10)20-13(15)17)12(16)14-9-4-5-21(18,19)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,14,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide has a molecular weight of 310.33 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 110766510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).