3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide

C12H12N2O5S2 — CID 5312165

IUPAC3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NC3CCSC3=O)cc21
InChIInChI=1S/C12H12N2O5S2/c1-14-9-6-7(2-3-10(9)19-12(14)16)21(17,18)13-8-4-5-20-11(8)15/h2-3,6,8,13H,4-5H2,1H3
InChIKeySAVWXRSATFQTIR-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.44
Rot. Bonds3

About 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 5312165) has the molecular formula C12H12N2O5S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide
PubChem CID5312165
Molecular FormulaC12H12N2O5S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Name3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NC3CCSC3=O)cc21
InChIInChI=1S/C12H12N2O5S2/c1-14-9-6-7(2-3-10(9)19-12(14)16)21(17,18)13-8-4-5-20-11(8)15/h2-3,6,8,13H,4-5H2,1H3
InChIKeySAVWXRSATFQTIR-UHFFFAOYSA-N
XLogP0.44
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide (CID 5312165) is 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NC3CCSC3=O)cc21.
What is the InChIKey of 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is SAVWXRSATFQTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S2/c1-14-9-6-7(2-3-10(9)19-12(14)16)21(17,18)13-8-4-5-20-11(8)15/h2-3,6,8,13H,4-5H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide?
3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 328.37 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 5312165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).