4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one

C12H10N3O2S+ — CID 10106608

IUPAC4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCc1nc(-c2c(=O)o[nH][n+]2-c2ccccc2)cs1
InChIInChI=1S/C12H9N3O2S/c1-8-13-10(7-18-8)11-12(16)17-14-15(11)9-5-3-2-4-6-9/h2-7H,1H3/p+1
InChIKeySTDDNGFJRAUYDY-UHFFFAOYSA-O
MW260.30 g/mol
LogP1.68
Rot. Bonds2

About 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one

4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 10106608) has the molecular formula C12H10N3O2S+ and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID10106608
Molecular FormulaC12H10N3O2S+
Molecular Weight260.30 g/mol
Exact Mass260.05
IUPAC Name4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCc1nc(-c2c(=O)o[nH][n+]2-c2ccccc2)cs1
InChIInChI=1S/C12H9N3O2S/c1-8-13-10(7-18-8)11-12(16)17-14-15(11)9-5-3-2-4-6-9/h2-7H,1H3/p+1
InChIKeySTDDNGFJRAUYDY-UHFFFAOYSA-O
XLogP1.68
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 10106608) is 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one is Cc1nc(-c2c(=O)o[nH][n+]2-c2ccccc2)cs1.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is STDDNGFJRAUYDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9N3O2S/c1-8-13-10(7-18-8)11-12(16)17-14-15(11)9-5-3-2-4-6-9/h2-7H,1H3/p+1.
What are the key properties of 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 260.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10106608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).