(5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

C20H15FN2O2S — CID 24578118

IUPAC(5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCc3cc(C#N)ccc3F)cs2)cc1
InChIInChI=1S/C20H15FN2O2S/c1-2-13-3-6-15(7-4-13)19-23-18(12-26-19)20(24)25-11-16-9-14(10-22)5-8-17(16)21/h3-9,12H,2,11H2,1H3
InChIKeyDKCKMWSWVJWZHK-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.74
Rot. Bonds5

About (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

(5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 24578118) has the molecular formula C20H15FN2O2S and a molecular weight of 366.42 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID24578118
Molecular FormulaC20H15FN2O2S
Molecular Weight366.42 g/mol
Exact Mass366.08
IUPAC Name(5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCc3cc(C#N)ccc3F)cs2)cc1
InChIInChI=1S/C20H15FN2O2S/c1-2-13-3-6-15(7-4-13)19-23-18(12-26-19)20(24)25-11-16-9-14(10-22)5-8-17(16)21/h3-9,12H,2,11H2,1H3
InChIKeyDKCKMWSWVJWZHK-UHFFFAOYSA-N
XLogP4.74
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (CID 24578118) is (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is CCc1ccc(-c2nc(C(=O)OCc3cc(C#N)ccc3F)cs2)cc1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DKCKMWSWVJWZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2S/c1-2-13-3-6-15(7-4-13)19-23-18(12-26-19)20(24)25-11-16-9-14(10-22)5-8-17(16)21/h3-9,12H,2,11H2,1H3.
What are the key properties of (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
(5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24578118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).