(2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate

C11H8FNO2S — CID 91191765

IUPAC(2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate
SMILESCc1ccc(OC(=O)c2cscn2)c(F)c1
InChIInChI=1S/C11H8FNO2S/c1-7-2-3-10(8(12)4-7)15-11(14)9-5-16-6-13-9/h2-6H,1H3
InChIKeyZYHUJMSWDIOFHF-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.81
Rot. Bonds2

About (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate

(2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate (PubChem CID 91191765) has the molecular formula C11H8FNO2S and a molecular weight of 237.25 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate
PubChem CID91191765
Molecular FormulaC11H8FNO2S
Molecular Weight237.25 g/mol
Exact Mass237.03
IUPAC Name(2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate
SMILESCc1ccc(OC(=O)c2cscn2)c(F)c1
InChIInChI=1S/C11H8FNO2S/c1-7-2-3-10(8(12)4-7)15-11(14)9-5-16-6-13-9/h2-6H,1H3
InChIKeyZYHUJMSWDIOFHF-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate?
The IUPAC name of (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate (CID 91191765) is (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate?
The canonical SMILES for (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate is Cc1ccc(OC(=O)c2cscn2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate?
The InChIKey is ZYHUJMSWDIOFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2S/c1-7-2-3-10(8(12)4-7)15-11(14)9-5-16-6-13-9/h2-6H,1H3.
What are the key properties of (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate?
(2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl) 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91191765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).