2-benzofuran-1,3-dione;1,3-thiazol-2-amine

C11H8N2O3S — CID 90099575

IUPAC2-benzofuran-1,3-dione;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C3H4N2S/c9-7-5-3-1-2-4-6(5)8(10)11-7;4-3-5-1-2-6-3/h1-4H;1-2H,(H2,4,5)
InChIKeyWZUIOIIPCIXPFX-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.72
Rot. Bonds

About 2-benzofuran-1,3-dione;1,3-thiazol-2-amine

2-benzofuran-1,3-dione;1,3-thiazol-2-amine (PubChem CID 90099575) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;1,3-thiazol-2-amine
PubChem CID90099575
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name2-benzofuran-1,3-dione;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C3H4N2S/c9-7-5-3-1-2-4-6(5)8(10)11-7;4-3-5-1-2-6-3/h1-4H;1-2H,(H2,4,5)
InChIKeyWZUIOIIPCIXPFX-UHFFFAOYSA-N
XLogP1.72
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.72
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-benzofuran-1,3-dione;1,3-thiazol-2-amine?
The IUPAC name of 2-benzofuran-1,3-dione;1,3-thiazol-2-amine (CID 90099575) is 2-benzofuran-1,3-dione;1,3-thiazol-2-amine.
What is the SMILES notation for 2-benzofuran-1,3-dione;1,3-thiazol-2-amine?
The canonical SMILES for 2-benzofuran-1,3-dione;1,3-thiazol-2-amine is Nc1nccs1.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;1,3-thiazol-2-amine?
The InChIKey is WZUIOIIPCIXPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C3H4N2S/c9-7-5-3-1-2-4-6(5)8(10)11-7;4-3-5-1-2-6-3/h1-4H;1-2H,(H2,4,5).
What are the key properties of 2-benzofuran-1,3-dione;1,3-thiazol-2-amine?
2-benzofuran-1,3-dione;1,3-thiazol-2-amine has a molecular weight of 248.26 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;1,3-thiazol-2-amine is sourced from PubChem (CID 90099575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).