2-(2-methylphenyl)-1,3-thiazole-4,5-dione

C10H7NO2S — CID 135086743

IUPAC2-(2-methylphenyl)-1,3-thiazole-4,5-dione
SMILESCc1ccccc1C1=NC(=O)C(=O)S1
InChIInChI=1S/C10H7NO2S/c1-6-4-2-3-5-7(6)9-11-8(12)10(13)14-9/h2-5H,1H3
InChIKeyJHBNTOWUVBJNSY-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.54
Rot. Bonds1

About 2-(2-methylphenyl)-1,3-thiazole-4,5-dione

2-(2-methylphenyl)-1,3-thiazole-4,5-dione (PubChem CID 135086743) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,3-thiazole-4,5-dione.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,3-thiazole-4,5-dione
PubChem CID135086743
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name2-(2-methylphenyl)-1,3-thiazole-4,5-dione
SMILESCc1ccccc1C1=NC(=O)C(=O)S1
InChIInChI=1S/C10H7NO2S/c1-6-4-2-3-5-7(6)9-11-8(12)10(13)14-9/h2-5H,1H3
InChIKeyJHBNTOWUVBJNSY-UHFFFAOYSA-N
XLogP1.54
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.54
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-(2-methylphenyl)-1,3-thiazole-4,5-dione?
The IUPAC name of 2-(2-methylphenyl)-1,3-thiazole-4,5-dione (CID 135086743) is 2-(2-methylphenyl)-1,3-thiazole-4,5-dione.
What is the SMILES notation for 2-(2-methylphenyl)-1,3-thiazole-4,5-dione?
The canonical SMILES for 2-(2-methylphenyl)-1,3-thiazole-4,5-dione is Cc1ccccc1C1=NC(=O)C(=O)S1.
What is the InChIKey of 2-(2-methylphenyl)-1,3-thiazole-4,5-dione?
The InChIKey is JHBNTOWUVBJNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c1-6-4-2-3-5-7(6)9-11-8(12)10(13)14-9/h2-5H,1H3.
What are the key properties of 2-(2-methylphenyl)-1,3-thiazole-4,5-dione?
2-(2-methylphenyl)-1,3-thiazole-4,5-dione has a molecular weight of 205.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,3-thiazole-4,5-dione is sourced from PubChem (CID 135086743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).