2-phenyl-1,3-thiazole-4,5-dione

C9H5NO2S — CID 2748808

IUPAC2-phenyl-1,3-thiazole-4,5-dione
SMILESO=C1N=C(c2ccccc2)SC1=O
InChIInChI=1S/C9H5NO2S/c11-7-9(12)13-8(10-7)6-4-2-1-3-5-6/h1-5H
InChIKeyXQULAKWKTMKGLY-UHFFFAOYSA-N
MW191.21 g/mol
LogP1.23
Rot. Bonds1

About 2-phenyl-1,3-thiazole-4,5-dione

2-phenyl-1,3-thiazole-4,5-dione (PubChem CID 2748808) has the molecular formula C9H5NO2S and a molecular weight of 191.21 g/mol. Its IUPAC name is 2-phenyl-1,3-thiazole-4,5-dione.

Molecular Properties

Compound Name2-phenyl-1,3-thiazole-4,5-dione
PubChem CID2748808
Molecular FormulaC9H5NO2S
Molecular Weight191.21 g/mol
Exact Mass191.00
IUPAC Name2-phenyl-1,3-thiazole-4,5-dione
SMILESO=C1N=C(c2ccccc2)SC1=O
InChIInChI=1S/C9H5NO2S/c11-7-9(12)13-8(10-7)6-4-2-1-3-5-6/h1-5H
InChIKeyXQULAKWKTMKGLY-UHFFFAOYSA-N
XLogP1.23
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives_D(1)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-thiazole-4,5-dione?
The IUPAC name of 2-phenyl-1,3-thiazole-4,5-dione (CID 2748808) is 2-phenyl-1,3-thiazole-4,5-dione.
What is the SMILES notation for 2-phenyl-1,3-thiazole-4,5-dione?
The canonical SMILES for 2-phenyl-1,3-thiazole-4,5-dione is O=C1N=C(c2ccccc2)SC1=O.
What is the InChIKey of 2-phenyl-1,3-thiazole-4,5-dione?
The InChIKey is XQULAKWKTMKGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2S/c11-7-9(12)13-8(10-7)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2-phenyl-1,3-thiazole-4,5-dione?
2-phenyl-1,3-thiazole-4,5-dione has a molecular weight of 191.21 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-thiazole-4,5-dione is sourced from PubChem (CID 2748808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).