[4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate

C14H12N2O2S — CID 75502654

IUPAC[4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1nscc1C(=O)OCc1ccc(CC#N)cc1
InChIInChI=1S/C14H12N2O2S/c1-10-13(9-19-16-10)14(17)18-8-12-4-2-11(3-5-12)6-7-15/h2-5,9H,6,8H2,1H3
InChIKeyMAZUPCRKIZXUMM-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.87
Rot. Bonds4

About [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate

[4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 75502654) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate
PubChem CID75502654
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name[4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1nscc1C(=O)OCc1ccc(CC#N)cc1
InChIInChI=1S/C14H12N2O2S/c1-10-13(9-19-16-10)14(17)18-8-12-4-2-11(3-5-12)6-7-15/h2-5,9H,6,8H2,1H3
InChIKeyMAZUPCRKIZXUMM-UHFFFAOYSA-N
XLogP2.87
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate (CID 75502654) is [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate is Cc1nscc1C(=O)OCc1ccc(CC#N)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is MAZUPCRKIZXUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-10-13(9-19-16-10)14(17)18-8-12-4-2-11(3-5-12)6-7-15/h2-5,9H,6,8H2,1H3.
What are the key properties of [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate?
[4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl]methyl 3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 75502654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).