(4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate

C11H10N2O3S — CID 2804306

IUPAC(4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate
SMILESCOc1ccc(OC(=O)c2snnc2C)cc1
InChIInChI=1S/C11H10N2O3S/c1-7-10(17-13-12-7)11(14)16-9-5-3-8(15-2)4-6-9/h3-6H,1-2H3
InChIKeySSAAPRNQEAWNTP-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.07
Rot. Bonds3

About (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate

(4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate (PubChem CID 2804306) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate
PubChem CID2804306
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name(4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate
SMILESCOc1ccc(OC(=O)c2snnc2C)cc1
InChIInChI=1S/C11H10N2O3S/c1-7-10(17-13-12-7)11(14)16-9-5-3-8(15-2)4-6-9/h3-6H,1-2H3
InChIKeySSAAPRNQEAWNTP-UHFFFAOYSA-N
XLogP2.07
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate?
The IUPAC name of (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate (CID 2804306) is (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate is COc1ccc(OC(=O)c2snnc2C)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate?
The InChIKey is SSAAPRNQEAWNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7-10(17-13-12-7)11(14)16-9-5-3-8(15-2)4-6-9/h3-6H,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate?
(4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate has a molecular weight of 250.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 2804306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).