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

C19H13FN2O2S — CID 37161591

IUPAC(5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCc3cc(C#N)ccc3F)cs2)cc1
InChIInChI=1S/C19H13FN2O2S/c1-12-2-5-14(6-3-12)18-22-17(11-25-18)19(23)24-10-15-8-13(9-21)4-7-16(15)20/h2-8,11H,10H2,1H3
InChIKeyVJWSQICINDZODK-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.49
Rot. Bonds4

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

(5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 37161591) has the molecular formula C19H13FN2O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID37161591
Molecular FormulaC19H13FN2O2S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Name(5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCc3cc(C#N)ccc3F)cs2)cc1
InChIInChI=1S/C19H13FN2O2S/c1-12-2-5-14(6-3-12)18-22-17(11-25-18)19(23)24-10-15-8-13(9-21)4-7-16(15)20/h2-8,11H,10H2,1H3
InChIKeyVJWSQICINDZODK-UHFFFAOYSA-N
XLogP4.49
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.49
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-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 37161591) is (5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(-c2nc(C(=O)OCc3cc(C#N)ccc3F)cs2)cc1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is VJWSQICINDZODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S/c1-12-2-5-14(6-3-12)18-22-17(11-25-18)19(23)24-10-15-8-13(9-21)4-7-16(15)20/h2-8,11H,10H2,1H3.
What are the key properties of (5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
(5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 4.49, 4 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-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 37161591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).